Molecule SMILES: CC12CC(O)(C1)CC2=O
Rotational constants A, B, C (GHz): 2.78501, 1.53474, 1.18504
Dipole moment mu (Debye): 2.1624
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1077.6706
Zero-point vibrational energy (Hartree): 0.158697
Internal energy at 0 K (Hartree): -423.044639
Internal energy at 298.15 K (Hartree): -423.036296
Enthalpy at 298.15 K (Hartree): -423.035352
Free energy at 298.15 K (Hartree): -423.076964
Heat capacity at 298.15 K (cal/mol K): 33.115
Atomization energy at 0 K (kcal/mol): -1873.3321106231
Atomization energy at 298.15 K (kcal/mol): -1884.983697735
Atomization enthalpy at 298.15 K (kcal/mol): -1895.652605753
Atomization free energy at 298.15 K (kcal/mol): -1744.105417199