Molecule SMILES: OC12CC3(COC13)OC2
Rotational constants A, B, C (GHz): 3.08902, 1.64814, 1.5018
Dipole moment mu (Debye): 2.5779
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 927.6173
Zero-point vibrational energy (Hartree): 0.135514
Internal energy at 0 K (Hartree): -458.837165
Internal energy at 298.15 K (Hartree): -458.830037
Enthalpy at 298.15 K (Hartree): -458.829093
Free energy at 298.15 K (Hartree): -458.868164
Heat capacity at 298.15 K (cal/mol K): 29.284
Atomization energy at 0 K (kcal/mol): -1606.8070755081
Atomization energy at 298.15 K (kcal/mol): -1617.4433530581
Atomization enthalpy at 298.15 K (kcal/mol): -1626.9262690661
Atomization free energy at 298.15 K (kcal/mol): -1489.8632432501