Molecule SMILES: [O-]C(=O)C[NH2+]CC1CC1
Rotational constants A, B, C (GHz): 4.87184, 0.64651, 0.63058
Dipole moment mu (Debye): 5.4727
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1796.5655
Zero-point vibrational energy (Hartree): 0.171345
Internal energy at 0 K (Hartree): -440.29936
Internal energy at 298.15 K (Hartree): -440.29005
Enthalpy at 298.15 K (Hartree): -440.289106
Free energy at 298.15 K (Hartree): -440.334894
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -1884.225039354
Atomization energy at 298.15 K (kcal/mol): -1896.157750498
Atomization enthalpy at 298.15 K (kcal/mol): -1907.419654521
Atomization free energy at 298.15 K (kcal/mol): -1750.018434506