Molecule SMILES: CC12CC(O1)C(C2)C=O
Rotational constants A, B, C (GHz): 3.61675, 1.21433, 1.16809
Dipole moment mu (Debye): 2.0162
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1128.9826
Zero-point vibrational energy (Hartree): 0.158796
Internal energy at 0 K (Hartree): -423.023316
Internal energy at 298.15 K (Hartree): -423.015109
Enthalpy at 298.15 K (Hartree): -423.014165
Free energy at 298.15 K (Hartree): -423.056229
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1859.9517362161
Atomization energy at 298.15 K (kcal/mol): -1871.688664552
Atomization enthalpy at 298.15 K (kcal/mol): -1882.35757257
Atomization free energy at 298.15 K (kcal/mol): -1731.094018084