Molecule SMILES: [O-]C(=O)C1CC[NH+]=CN1
Rotational constants A, B, C (GHz): 3.48256, 1.22037, 0.93998
Dipole moment mu (Debye): 7.0453
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): 1192.7471
Zero-point vibrational energy (Hartree): 0.138691
Internal energy at 0 K (Hartree): -455.20332
Internal energy at 298.15 K (Hartree): -455.195316
Enthalpy at 298.15 K (Hartree): -455.194372
Free energy at 298.15 K (Hartree): -455.236379
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1675.6975235641
Atomization energy at 298.15 K (kcal/mol): -1685.7834757211
Atomization enthalpy at 298.15 K (kcal/mol): -1695.266391729
Atomization free energy at 298.15 K (kcal/mol): -1559.6861696801