Molecule SMILES: OC1C2CC2CC1C=O
Rotational constants A, B, C (GHz): 2.15017, 1.75186, 1.34193
Dipole moment mu (Debye): 2.1228
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1033.1596
Zero-point vibrational energy (Hartree): 0.159879
Internal energy at 0 K (Hartree): -423.03074
Internal energy at 298.15 K (Hartree): -423.022428
Enthalpy at 298.15 K (Hartree): -423.021484
Free energy at 298.15 K (Hartree): -423.064125
Heat capacity at 298.15 K (cal/mol K): 31.728
Atomization energy at 0 K (kcal/mol): -1864.6103630321
Atomization energy at 298.15 K (kcal/mol): -1876.281402923
Atomization enthalpy at 298.15 K (kcal/mol): -1886.950310941
Atomization free energy at 298.15 K (kcal/mol): -1736.0488291481