Molecule SMILES: OC1CC1C1C2CC1O2
Rotational constants A, B, C (GHz): 3.71241, 1.04319, 0.95909
Dipole moment mu (Debye): 3.1687
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1274.5432
Zero-point vibrational energy (Hartree): 0.159011
Internal energy at 0 K (Hartree): -422.925034
Internal energy at 298.15 K (Hartree): -422.917025
Enthalpy at 298.15 K (Hartree): -422.916081
Free energy at 298.15 K (Hartree): -422.958259
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1798.2788966781
Atomization energy at 298.15 K (kcal/mol): -1810.1400717961
Atomization enthalpy at 298.15 K (kcal/mol): -1820.808979814
Atomization free energy at 298.15 K (kcal/mol): -1669.6169613541