Molecule SMILES: CC12CC(C)(O1)C2C=O
Rotational constants A, B, C (GHz): 2.03978, 1.6546, 1.09676
Dipole moment mu (Debye): 2.9478
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1163.4112
Zero-point vibrational energy (Hartree): 0.155954
Internal energy at 0 K (Hartree): -422.985441
Internal energy at 298.15 K (Hartree): -422.976291
Enthalpy at 298.15 K (Hartree): -422.975347
Free energy at 298.15 K (Hartree): -423.019132
Heat capacity at 298.15 K (cal/mol K): 34.296
Atomization energy at 0 K (kcal/mol): -1836.1848328411
Atomization energy at 298.15 K (kcal/mol): -1847.3300201901
Atomization enthalpy at 298.15 K (kcal/mol): -1857.998928208
Atomization free energy at 298.15 K (kcal/mol): -1707.8153167111