Molecule SMILES: C1CC2OC(O1)C1OC21
Rotational constants A, B, C (GHz): 2.52458, 2.03767, 1.95167
Dipole moment mu (Debye): 1.7644
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 835.023
Zero-point vibrational energy (Hartree): 0.139051
Internal energy at 0 K (Hartree): -458.932886
Internal energy at 298.15 K (Hartree): -458.926577
Enthalpy at 298.15 K (Hartree): -458.925633
Free energy at 298.15 K (Hartree): -458.963312
Heat capacity at 298.15 K (cal/mol K): 26.137
Atomization energy at 0 K (kcal/mol): -1666.8728644971
Atomization energy at 298.15 K (kcal/mol): -1678.023071918
Atomization enthalpy at 298.15 K (kcal/mol): -1687.505987926
Atomization free energy at 298.15 K (kcal/mol): -1549.569469582