Molecule SMILES: CC1CC2(COC12)C=O
Rotational constants A, B, C (GHz): 2.82772, 1.37046, 1.07972
Dipole moment mu (Debye): 1.1664
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1156.2117
Zero-point vibrational energy (Hartree): 0.15824
Internal energy at 0 K (Hartree): -423.004474
Internal energy at 298.15 K (Hartree): -422.9959
Enthalpy at 298.15 K (Hartree): -422.994955
Free energy at 298.15 K (Hartree): -423.038032
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1848.1282116381
Atomization energy at 298.15 K (kcal/mol): -1859.6348441711
Atomization enthalpy at 298.15 K (kcal/mol): -1870.30312468
Atomization free energy at 298.15 K (kcal/mol): -1719.675236811