Molecule SMILES: O=CC1OC2COC1C2
Rotational constants A, B, C (GHz): 3.26094, 1.42359, 1.33666
Dipole moment mu (Debye): 3.6263
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 998.6059
Zero-point vibrational energy (Hartree): 0.13692
Internal energy at 0 K (Hartree): -458.966102
Internal energy at 298.15 K (Hartree): -458.958901
Enthalpy at 298.15 K (Hartree): -458.957957
Free energy at 298.15 K (Hartree): -458.998196
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1687.7162034411
Atomization energy at 298.15 K (kcal/mol): -1698.3066728341
Atomization enthalpy at 298.15 K (kcal/mol): -1707.7895888421
Atomization free energy at 298.15 K (kcal/mol): -1571.4594935381