Molecule SMILES: CC1(O)C2OC11COC21
Rotational constants A, B, C (GHz): 2.69911, 1.85407, 1.49773
Dipole moment mu (Debye): 1.9207
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 927.7609
Zero-point vibrational energy (Hartree): 0.132467
Internal energy at 0 K (Hartree): -458.778523
Internal energy at 298.15 K (Hartree): -458.77051
Enthalpy at 298.15 K (Hartree): -458.769566
Free energy at 298.15 K (Hartree): -458.810333
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1570.0086927301
Atomization energy at 298.15 K (kcal/mol): -1580.089624815
Atomization enthalpy at 298.15 K (kcal/mol): -1589.5725408231
Atomization free energy at 298.15 K (kcal/mol): -1453.5737702711