Molecule SMILES: COC1C2CCC12C=O
Rotational constants A, B, C (GHz): 2.30897, 1.38017, 1.08562
Dipole moment mu (Debye): 2.5636
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1188.1348
Zero-point vibrational energy (Hartree): 0.157984
Internal energy at 0 K (Hartree): -422.998867
Internal energy at 298.15 K (Hartree): -422.98992
Enthalpy at 298.15 K (Hartree): -422.988976
Free energy at 298.15 K (Hartree): -423.032808
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -1844.6097686751
Atomization energy at 298.15 K (kcal/mol): -1855.8823403511
Atomization enthalpy at 298.15 K (kcal/mol): -1866.551248369
Atomization free energy at 298.15 K (kcal/mol): -1716.397129795