Molecule SMILES: [O-]C(=O)C[NH+]1CCC1
Rotational constants A, B, C (GHz): 5.33328, 1.13044, 1.08399
Dipole moment mu (Debye): 5.4039
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1116.759
Zero-point vibrational energy (Hartree): 0.142888
Internal energy at 0 K (Hartree): -401.010705
Internal energy at 298.15 K (Hartree): -401.00298
Enthalpy at 298.15 K (Hartree): -401.002036
Free energy at 298.15 K (Hartree): -401.043605
Heat capacity at 298.15 K (cal/mol K): 27.88
Atomization energy at 0 K (kcal/mol): -1607.282099821
Atomization energy at 298.15 K (kcal/mol): -1617.543126989
Atomization enthalpy at 298.15 K (kcal/mol): -1627.026670506
Atomization free energy at 298.15 K (kcal/mol): -1493.920716444