Molecule SMILES: NC1CC1([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 3.74066, 0.945, 0.85877
Dipole moment mu (Debye): 6.9547
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1365.8061
Zero-point vibrational energy (Hartree): 0.159894
Internal energy at 0 K (Hartree): -456.359267
Internal energy at 298.15 K (Hartree): -456.350072
Enthalpy at 298.15 K (Hartree): -456.349128
Free energy at 298.15 K (Hartree): -456.393324
Heat capacity at 298.15 K (cal/mol K): 34.818
Atomization energy at 0 K (kcal/mol): -1773.213049673
Atomization energy at 298.15 K (kcal/mol): -1784.3287440991
Atomization enthalpy at 298.15 K (kcal/mol): -1794.997652117
Atomization free energy at 298.15 K (kcal/mol): -1644.456987999