Molecule SMILES: OC12CC1C1OC1CC2
Rotational constants A, B, C (GHz): 3.02679, 1.53586, 1.23635
Dipole moment mu (Debye): 1.7939
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1040.3212
Zero-point vibrational energy (Hartree): 0.160665
Internal energy at 0 K (Hartree): -423.003511
Internal energy at 298.15 K (Hartree): -422.995976
Enthalpy at 298.15 K (Hartree): -422.995031
Free energy at 298.15 K (Hartree): -423.034994
Heat capacity at 298.15 K (cal/mol K): 31.014
Atomization energy at 0 K (kcal/mol): -1847.5239204711
Atomization energy at 298.15 K (kcal/mol): -1859.6825348551
Atomization enthalpy at 298.15 K (kcal/mol): -1870.350815364
Atomization free energy at 298.15 K (kcal/mol): -1717.7688644691