Molecule SMILES: CC12CC(C)(OC1)C2=O
Rotational constants A, B, C (GHz): 2.54436, 1.63758, 1.32857
Dipole moment mu (Debye): 2.4853
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1052.8494
Zero-point vibrational energy (Hartree): 0.157792
Internal energy at 0 K (Hartree): -423.029863
Internal energy at 298.15 K (Hartree): -423.021122
Enthalpy at 298.15 K (Hartree): -423.020178
Free energy at 298.15 K (Hartree): -423.062739
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -1864.060037639
Atomization energy at 298.15 K (kcal/mol): -1875.4618761691
Atomization enthalpy at 298.15 K (kcal/mol): -1886.130784187
Atomization free energy at 298.15 K (kcal/mol): -1735.1791016741