Molecule SMILES: C(C1CO1)C12CC1CO2
Rotational constants A, B, C (GHz): 4.39851, 0.93124, 0.87619
Dipole moment mu (Debye): 2.5054
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1360.1987
Zero-point vibrational energy (Hartree): 0.158681
Internal energy at 0 K (Hartree): -422.955302
Internal energy at 298.15 K (Hartree): -422.947035
Enthalpy at 298.15 K (Hartree): -422.946091
Free energy at 298.15 K (Hartree): -422.989111
Heat capacity at 298.15 K (cal/mol K): 31.005
Atomization energy at 0 K (kcal/mol): -1817.2723390901
Atomization energy at 298.15 K (kcal/mol): -1828.9716168861
Atomization enthalpy at 298.15 K (kcal/mol): -1839.640524904
Atomization free energy at 298.15 K (kcal/mol): -1688.976869022