Molecule SMILES: CC1NC1(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.10872, 1.49768, 1.01996
Dipole moment mu (Debye): 4.9108
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1211.3936
Zero-point vibrational energy (Hartree): 0.159973
Internal energy at 0 K (Hartree): -456.360243
Internal energy at 298.15 K (Hartree): -456.350973
Enthalpy at 298.15 K (Hartree): -456.350029
Free energy at 298.15 K (Hartree): -456.394509
Heat capacity at 298.15 K (cal/mol K): 34.244
Atomization energy at 0 K (kcal/mol): -1773.8254984571
Atomization energy at 298.15 K (kcal/mol): -1784.8941297081
Atomization enthalpy at 298.15 K (kcal/mol): -1795.563037726
Atomization free energy at 298.15 K (kcal/mol): -1645.200586164