Molecule SMILES: OC1C2CC1N2CC=O
Rotational constants A, B, C (GHz): 5.24919, 0.82337, 0.80503
Dipole moment mu (Debye): 3.5837
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1422.4746
Zero-point vibrational energy (Hartree): 0.145833
Internal energy at 0 K (Hartree): -439.000713
Internal energy at 298.15 K (Hartree): -438.992196
Enthalpy at 298.15 K (Hartree): -438.991252
Free energy at 298.15 K (Hartree): -439.034644
Heat capacity at 298.15 K (cal/mol K): 31.675
Atomization energy at 0 K (kcal/mol): -1697.1639789451
Atomization energy at 298.15 K (kcal/mol): -1707.817199238
Atomization enthalpy at 298.15 K (kcal/mol): -1717.893111251
Atomization free energy at 298.15 K (kcal/mol): -1575.322438942