Molecule SMILES: [O-]C(=O)C[NH2+]C1CCC1
Rotational constants A, B, C (GHz): 3.58067, 0.88024, 0.82459
Dipole moment mu (Debye): 5.2852
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1454.5932
Zero-point vibrational energy (Hartree): 0.171836
Internal energy at 0 K (Hartree): -440.302628
Internal energy at 298.15 K (Hartree): -440.293683
Enthalpy at 298.15 K (Hartree): -440.292739
Free energy at 298.15 K (Hartree): -440.337646
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1886.2757387661
Atomization energy at 298.15 K (kcal/mol): -1898.437490695
Atomization enthalpy at 298.15 K (kcal/mol): -1909.699394718
Atomization free energy at 298.15 K (kcal/mol): -1751.745339274