Molecule SMILES: CC1C2COC2CC1=O
Rotational constants A, B, C (GHz): 2.4508, 1.68319, 1.22637
Dipole moment mu (Debye): 3.1573
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1062.9397
Zero-point vibrational energy (Hartree): 0.159705
Internal energy at 0 K (Hartree): -423.043536
Internal energy at 298.15 K (Hartree): -423.035381
Enthalpy at 298.15 K (Hartree): -423.034437
Free energy at 298.15 K (Hartree): -423.076692
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1872.6399681961
Atomization energy at 298.15 K (kcal/mol): -1884.409527
Atomization enthalpy at 298.15 K (kcal/mol): -1895.0784350181
Atomization free energy at 298.15 K (kcal/mol): -1743.934734751