Molecule SMILES: COC1CC2C1N2C=O
Rotational constants A, B, C (GHz): 6.43946, 0.80628, 0.7622
Dipole moment mu (Debye): 3.6207
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1483.9772
Zero-point vibrational energy (Hartree): 0.146056
Internal energy at 0 K (Hartree): -439.040985
Internal energy at 298.15 K (Hartree): -439.032209
Enthalpy at 298.15 K (Hartree): -439.031265
Free energy at 298.15 K (Hartree): -439.074878
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1722.4350213931
Atomization energy at 298.15 K (kcal/mol): -1732.925716855
Atomization enthalpy at 298.15 K (kcal/mol): -1743.001628868
Atomization free energy at 298.15 K (kcal/mol): -1600.5696360481