Molecule SMILES: CC12CC1(O)CC(=O)C2
Rotational constants A, B, C (GHz): 2.71367, 1.43792, 1.12742
Dipole moment mu (Debye): 2.5425
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1122.0556
Zero-point vibrational energy (Hartree): 0.157814
Internal energy at 0 K (Hartree): -423.050507
Internal energy at 298.15 K (Hartree): -423.04182
Enthalpy at 298.15 K (Hartree): -423.040876
Free energy at 298.15 K (Hartree): -423.083407
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -1877.0143334351
Atomization energy at 298.15 K (kcal/mol): -1888.450057451
Atomization enthalpy at 298.15 K (kcal/mol): -1899.1189654691
Atomization free energy at 298.15 K (kcal/mol): -1748.1484576861