Molecule SMILES: COC1C2CCC1C2=O
Rotational constants A, B, C (GHz): 3.09475, 1.30293, 1.18801
Dipole moment mu (Debye): 2.8331
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1119.9732
Zero-point vibrational energy (Hartree): 0.160176
Internal energy at 0 K (Hartree): -423.019138
Internal energy at 298.15 K (Hartree): -423.011027
Enthalpy at 298.15 K (Hartree): -423.010083
Free energy at 298.15 K (Hartree): -423.051915
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1857.3300036141
Atomization energy at 298.15 K (kcal/mol): -1869.1271728141
Atomization enthalpy at 298.15 K (kcal/mol): -1879.796080832
Atomization free energy at 298.15 K (kcal/mol): -1728.3869442581