Molecule SMILES: OC1(CC1C1CC1)C=O
Rotational constants A, B, C (GHz): 3.37673, 0.94522, 0.90098
Dipole moment mu (Debye): 2.4153
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1373.107
Zero-point vibrational energy (Hartree): 0.157373
Internal energy at 0 K (Hartree): -423.009352
Internal energy at 298.15 K (Hartree): -423.000296
Enthalpy at 298.15 K (Hartree): -422.999352
Free energy at 298.15 K (Hartree): -423.04372
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1851.18920054
Atomization energy at 298.15 K (kcal/mol): -1862.3933737351
Atomization enthalpy at 298.15 K (kcal/mol): -1873.062281753
Atomization free energy at 298.15 K (kcal/mol): -1723.2445080031