Molecule SMILES: CC12CC1C(C=O)C2O
Rotational constants A, B, C (GHz): 2.88699, 1.40638, 1.1955
Dipole moment mu (Debye): 3.1699
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1102.685
Zero-point vibrational energy (Hartree): 0.158008
Internal energy at 0 K (Hartree): -423.01048
Internal energy at 298.15 K (Hartree): -423.001711
Enthalpy at 298.15 K (Hartree): -423.000767
Free energy at 298.15 K (Hartree): -423.043613
Heat capacity at 298.15 K (cal/mol K): 33.312
Atomization energy at 0 K (kcal/mol): -1851.897030692
Atomization energy at 298.15 K (kcal/mol): -1863.2812989701
Atomization enthalpy at 298.15 K (kcal/mol): -1873.950206988
Atomization free energy at 298.15 K (kcal/mol): -1723.1773645401