Molecule SMILES: CC1(CC11COC1)C=O
Rotational constants A, B, C (GHz): 2.92544, 1.16438, 1.04157
Dipole moment mu (Debye): 2.4968
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1215.9385
Zero-point vibrational energy (Hartree): 0.157255
Internal energy at 0 K (Hartree): -423.001631
Internal energy at 298.15 K (Hartree): -422.992558
Enthalpy at 298.15 K (Hartree): -422.991614
Free energy at 298.15 K (Hartree): -423.035632
Heat capacity at 298.15 K (cal/mol K): 33.115
Atomization energy at 0 K (kcal/mol): -1846.344203551
Atomization energy at 298.15 K (kcal/mol): -1857.537709093
Atomization enthalpy at 298.15 K (kcal/mol): -1868.2066171111
Atomization free energy at 298.15 K (kcal/mol): -1718.1692152111