Molecule SMILES: CC([NH3+])C1(CN1)C([O-])=O
Rotational constants A, B, C (GHz): 1.27314, 1.04048, 0.71505
Dipole moment mu (Debye): 1.4233
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1705.7874
Zero-point vibrational energy (Hartree): 0.150749
Internal energy at 0 K (Hartree): -456.349645
Internal energy at 298.15 K (Hartree): -456.33541
Enthalpy at 298.15 K (Hartree): -456.334466
Free energy at 298.15 K (Hartree): -456.394931
Heat capacity at 298.15 K (cal/mol K): 42.892
Atomization energy at 0 K (kcal/mol): -1767.1751580751
Atomization energy at 298.15 K (kcal/mol): -1775.1282071411
Atomization enthalpy at 298.15 K (kcal/mol): -1785.7971151591
Atomization free energy at 298.15 K (kcal/mol): -1645.4653949621