Molecule SMILES: [O-]C(=O)C1CCNC=[NH+]1
Rotational constants A, B, C (GHz): 3.4826, 1.22034, 0.93997
Dipole moment mu (Debye): 7.0448
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1192.767
Zero-point vibrational energy (Hartree): 0.138691
Internal energy at 0 K (Hartree): -455.203321
Internal energy at 298.15 K (Hartree): -455.195317
Enthalpy at 298.15 K (Hartree): -455.194373
Free energy at 298.15 K (Hartree): -455.23638
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1675.6981510731
Atomization energy at 298.15 K (kcal/mol): -1685.7841032301
Atomization enthalpy at 298.15 K (kcal/mol): -1695.267019238
Atomization free energy at 298.15 K (kcal/mol): -1559.686797189