Molecule SMILES: OCC12CC1CC(=O)C2
Rotational constants A, B, C (GHz): 3.19038, 1.15675, 0.96973
Dipole moment mu (Debye): 2.9214
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1235.2291
Zero-point vibrational energy (Hartree): 0.159138
Internal energy at 0 K (Hartree): -423.044231
Internal energy at 298.15 K (Hartree): -423.035761
Enthalpy at 298.15 K (Hartree): -423.034816
Free energy at 298.15 K (Hartree): -423.077595
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -1873.0760869511
Atomization energy at 298.15 K (kcal/mol): -1884.64798042
Atomization enthalpy at 298.15 K (kcal/mol): -1895.316260929
Atomization free energy at 298.15 K (kcal/mol): -1744.5013753781