Molecule SMILES: CC12CC(OC1)C2C=O
Rotational constants A, B, C (GHz): 2.36137, 1.54282, 1.25115
Dipole moment mu (Debye): 2.9187
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1082.2801
Zero-point vibrational energy (Hartree): 0.15911
Internal energy at 0 K (Hartree): -423.015182
Internal energy at 298.15 K (Hartree): -423.007018
Enthalpy at 298.15 K (Hartree): -423.006074
Free energy at 298.15 K (Hartree): -423.048045
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1854.8475780101
Atomization energy at 298.15 K (kcal/mol): -1866.6114892331
Atomization enthalpy at 298.15 K (kcal/mol): -1877.2803972511
Atomization free energy at 298.15 K (kcal/mol): -1725.958484428