Molecule SMILES: CC1(O)C2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.41732, 1.5197, 1.2507
Dipole moment mu (Debye): 3.6648
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1091.0462
Zero-point vibrational energy (Hartree): 0.156148
Internal energy at 0 K (Hartree): -423.02225
Internal energy at 298.15 K (Hartree): -423.012742
Enthalpy at 298.15 K (Hartree): -423.011797
Free energy at 298.15 K (Hartree): -423.056052
Heat capacity at 298.15 K (cal/mol K): 35.596
Atomization energy at 0 K (kcal/mol): -1859.2828116221
Atomization energy at 298.15 K (kcal/mol): -1870.203350749
Atomization enthalpy at 298.15 K (kcal/mol): -1880.871631258
Atomization free energy at 298.15 K (kcal/mol): -1730.9829489911