Molecule SMILES: CC12CC(C=O)C1C2O
Rotational constants A, B, C (GHz): 3.07803, 1.35925, 1.12968
Dipole moment mu (Debye): 3.2875
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1128.5649
Zero-point vibrational energy (Hartree): 0.158154
Internal energy at 0 K (Hartree): -423.00887
Internal energy at 298.15 K (Hartree): -423.000146
Enthalpy at 298.15 K (Hartree): -422.999202
Free energy at 298.15 K (Hartree): -423.041988
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1850.8867412021
Atomization energy at 298.15 K (kcal/mol): -1862.299247385
Atomization enthalpy at 298.15 K (kcal/mol): -1872.9681554031
Atomization free energy at 298.15 K (kcal/mol): -1722.1576624151