Molecule SMILES: CC1C2CC1(OC2)C=O
Rotational constants A, B, C (GHz): 2.49446, 1.66924, 1.25413
Dipole moment mu (Debye): 2.7363
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1053.1079
Zero-point vibrational energy (Hartree): 0.158821
Internal energy at 0 K (Hartree): -423.012316
Internal energy at 298.15 K (Hartree): -423.004033
Enthalpy at 298.15 K (Hartree): -423.003089
Free energy at 298.15 K (Hartree): -423.045385
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -1853.0491372161
Atomization energy at 298.15 K (kcal/mol): -1864.7383748681
Atomization enthalpy at 298.15 K (kcal/mol): -1875.407282886
Atomization free energy at 298.15 K (kcal/mol): -1724.2893104881