Molecule SMILES: CC12CC(C1O)C2=O
Rotational constants A, B, C (GHz): 3.09686, 2.02202, 1.59679
Dipole moment mu (Debye): 2.7636
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 845.8651
Zero-point vibrational energy (Hartree): 0.129616
Internal energy at 0 K (Hartree): -383.707113
Internal energy at 298.15 K (Hartree): -383.699513
Enthalpy at 298.15 K (Hartree): -383.698568
Free energy at 298.15 K (Hartree): -383.738632
Heat capacity at 298.15 K (cal/mol K): 28.76
Atomization energy at 0 K (kcal/mol): -1565.7221787511
Atomization energy at 298.15 K (kcal/mol): -1575.1737193091
Atomization enthalpy at 298.15 K (kcal/mol): -1584.063639312
Atomization free energy at 298.15 K (kcal/mol): -1458.4877932501