Molecule SMILES: OC12COC1COC2
Rotational constants A, B, C (GHz): 2.95545, 2.39665, 1.73676
Dipole moment mu (Debye): 1.0093
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 785.0191
Zero-point vibrational energy (Hartree): 0.131343
Internal energy at 0 K (Hartree): -420.848851
Internal energy at 298.15 K (Hartree): -420.841982
Enthalpy at 298.15 K (Hartree): -420.841038
Free energy at 298.15 K (Hartree): -420.879828
Heat capacity at 298.15 K (cal/mol K): 26.324
Atomization energy at 0 K (kcal/mol): -1517.9881966301
Atomization energy at 298.15 K (kcal/mol): -1527.897818758
Atomization enthalpy at 298.15 K (kcal/mol): -1536.78836627
Atomization free energy at 298.15 K (kcal/mol): -1410.157677579