Molecule SMILES: CC12COC(O1)C1OC21
Rotational constants A, B, C (GHz): 2.43524, 2.26313, 1.5715
Dipole moment mu (Debye): 2.112
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 883.6899
Zero-point vibrational energy (Hartree): 0.136883
Internal energy at 0 K (Hartree): -458.940729
Internal energy at 298.15 K (Hartree): -458.933904
Enthalpy at 298.15 K (Hartree): -458.93296
Free energy at 298.15 K (Hartree): -458.971555
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1671.7944175841
Atomization energy at 298.15 K (kcal/mol): -1682.6208303611
Atomization enthalpy at 298.15 K (kcal/mol): -1692.103746369
Atomization free energy at 298.15 K (kcal/mol): -1554.742026269