Molecule SMILES: O=CC1(CO1)C1COC1
Rotational constants A, B, C (GHz): 2.52684, 1.42883, 1.04732
Dipole moment mu (Debye): 3.0297
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1136.8144
Zero-point vibrational energy (Hartree): 0.13426
Internal energy at 0 K (Hartree): -458.918966
Internal energy at 298.15 K (Hartree): -458.910442
Enthalpy at 298.15 K (Hartree): -458.909498
Free energy at 298.15 K (Hartree): -458.953119
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1658.1379392171
Atomization energy at 298.15 K (kcal/mol): -1667.898214203
Atomization enthalpy at 298.15 K (kcal/mol): -1677.381130211
Atomization free energy at 298.15 K (kcal/mol): -1543.1732703451