Molecule SMILES: OC12COC1CC21CO1
Rotational constants A, B, C (GHz): 2.81894, 1.60292, 1.34237
Dipole moment mu (Debye): 1.7915
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 986.9691
Zero-point vibrational energy (Hartree): 0.135118
Internal energy at 0 K (Hartree): -458.899672
Internal energy at 298.15 K (Hartree): -458.89203
Enthalpy at 298.15 K (Hartree): -458.891086
Free energy at 298.15 K (Hartree): -458.931759
Heat capacity at 298.15 K (cal/mol K): 29.89
Atomization energy at 0 K (kcal/mol): -1646.0307805711
Atomization energy at 298.15 K (kcal/mol): -1656.344518495
Atomization enthalpy at 298.15 K (kcal/mol): -1665.827434503
Atomization free energy at 298.15 K (kcal/mol): -1529.769678105