Molecule SMILES: O=CC1OCOC2CC12
Rotational constants A, B, C (GHz): 3.16735, 1.36446, 1.06416
Dipole moment mu (Debye): 1.8246
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1104.0215
Zero-point vibrational energy (Hartree): 0.135858
Internal energy at 0 K (Hartree): -458.946008
Internal energy at 298.15 K (Hartree): -458.93813
Enthalpy at 298.15 K (Hartree): -458.937185
Free energy at 298.15 K (Hartree): -458.97932
Heat capacity at 298.15 K (cal/mol K): 29.148
Atomization energy at 0 K (kcal/mol): -1675.1070375951
Atomization energy at 298.15 K (kcal/mol): -1685.272683395
Atomization enthalpy at 298.15 K (kcal/mol): -1694.754971894
Atomization free energy at 298.15 K (kcal/mol): -1559.614633654