Molecule SMILES: CC12CC1C1OCC2O1
Rotational constants A, B, C (GHz): 3.00098, 1.72806, 1.59636
Dipole moment mu (Debye): 1.8576
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 936.1863
Zero-point vibrational energy (Hartree): 0.16153
Internal energy at 0 K (Hartree): -423.010494
Internal energy at 298.15 K (Hartree): -423.003541
Enthalpy at 298.15 K (Hartree): -423.002597
Free energy at 298.15 K (Hartree): -423.041386
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1851.9058158181
Atomization energy at 298.15 K (kcal/mol): -1864.42964044
Atomization enthalpy at 298.15 K (kcal/mol): -1875.098548458
Atomization free energy at 298.15 K (kcal/mol): -1721.779901997