Molecule SMILES: OC1CC2CC12C=O
Rotational constants A, B, C (GHz): 3.59341, 1.68729, 1.41826
Dipole moment mu (Debye): 3.876
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 902.7419
Zero-point vibrational energy (Hartree): 0.129576
Internal energy at 0 K (Hartree): -383.720164
Internal energy at 298.15 K (Hartree): -383.712562
Enthalpy at 298.15 K (Hartree): -383.711618
Free energy at 298.15 K (Hartree): -383.752025
Heat capacity at 298.15 K (cal/mol K): 28.262
Atomization energy at 0 K (kcal/mol): -1573.9117987101
Atomization energy at 298.15 K (kcal/mol): -1583.3620842501
Atomization enthalpy at 298.15 K (kcal/mol): -1592.252631762
Atomization free energy at 298.15 K (kcal/mol): -1466.8920212871