Molecule SMILES: OC1C2CC1C1CC1O2
Rotational constants A, B, C (GHz): 3.06584, 1.55938, 1.43718
Dipole moment mu (Debye): 0.2066
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 983.0714
Zero-point vibrational energy (Hartree): 0.161271
Internal energy at 0 K (Hartree): -422.983264
Internal energy at 298.15 K (Hartree): -422.976122
Enthalpy at 298.15 K (Hartree): -422.975178
Free energy at 298.15 K (Hartree): -423.014251
Heat capacity at 298.15 K (cal/mol K): 30.011
Atomization energy at 0 K (kcal/mol): -1834.8187457481
Atomization energy at 298.15 K (kcal/mol): -1847.2239711691
Atomization enthalpy at 298.15 K (kcal/mol): -1857.892879187
Atomization free energy at 298.15 K (kcal/mol): -1704.752445282