Molecule SMILES: [O-]C(=O)C1CCC(=[NH2+])N1
Rotational constants A, B, C (GHz): 3.38637, 1.14653, 0.90215
Dipole moment mu (Debye): 6.6255
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1247.6914
Zero-point vibrational energy (Hartree): 0.13779
Internal energy at 0 K (Hartree): -455.213032
Internal energy at 298.15 K (Hartree): -455.204687
Enthalpy at 298.15 K (Hartree): -455.203742
Free energy at 298.15 K (Hartree): -455.246626
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1681.7918909721
Atomization energy at 298.15 K (kcal/mol): -1691.6638625601
Atomization enthalpy at 298.15 K (kcal/mol): -1701.146151059
Atomization free energy at 298.15 K (kcal/mol): -1566.1162544031