Molecule SMILES: CC1([NH3+])C(N)C1C([O-])=O
Rotational constants A, B, C (GHz): 2.23072, 1.31992, 1.14421
Dipole moment mu (Debye): 13.9049
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1447
Electronic spatial extent r2 (Bohr^2): 1174.6198
Zero-point vibrational energy (Hartree): 0.159181
Internal energy at 0 K (Hartree): -456.286637
Internal energy at 298.15 K (Hartree): -456.27707
Enthalpy at 298.15 K (Hartree): -456.276126
Free energy at 298.15 K (Hartree): -456.320739
Heat capacity at 298.15 K (cal/mol K): 35.683
Atomization energy at 0 K (kcal/mol): -1727.637071003
Atomization energy at 298.15 K (kcal/mol): -1738.5193320811
Atomization enthalpy at 298.15 K (kcal/mol): -1749.188240099
Atomization free energy at 298.15 K (kcal/mol): -1598.9092472341