Molecule SMILES: CC12CC1C(O)(C2)C=O
Rotational constants A, B, C (GHz): 3.28119, 1.19545, 1.04528
Dipole moment mu (Debye): 2.6929
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1200.2607
Zero-point vibrational energy (Hartree): 0.157359
Internal energy at 0 K (Hartree): -423.014695
Internal energy at 298.15 K (Hartree): -423.005891
Enthalpy at 298.15 K (Hartree): -423.004947
Free energy at 298.15 K (Hartree): -423.047958
Heat capacity at 298.15 K (cal/mol K): 33.829
Atomization energy at 0 K (kcal/mol): -1854.5419811271
Atomization energy at 298.15 K (kcal/mol): -1865.9042865901
Atomization enthalpy at 298.15 K (kcal/mol): -1876.5731946081
Atomization free energy at 298.15 K (kcal/mol): -1725.9038911451