Molecule SMILES: OC1C2CC2CNC1=O
Rotational constants A, B, C (GHz): 2.70877, 1.62318, 1.25117
Dipole moment mu (Debye): 2.7406
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1027.554
Zero-point vibrational energy (Hartree): 0.15025
Internal energy at 0 K (Hartree): -439.105863
Internal energy at 298.15 K (Hartree): -439.097994
Enthalpy at 298.15 K (Hartree): -439.09705
Free energy at 298.15 K (Hartree): -439.138354
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1763.1465502951
Atomization energy at 298.15 K (kcal/mol): -1774.2063964201
Atomization enthalpy at 298.15 K (kcal/mol): -1784.282308433
Atomization free energy at 298.15 K (kcal/mol): -1640.401397332