Molecule SMILES: COC12COC1C2O
Rotational constants A, B, C (GHz): 3.35228, 1.79461, 1.47226
Dipole moment mu (Debye): 1.2792
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 891.5665
Zero-point vibrational energy (Hartree): 0.12894
Internal energy at 0 K (Hartree): -420.802439
Internal energy at 298.15 K (Hartree): -420.794597
Enthalpy at 298.15 K (Hartree): -420.793653
Free energy at 298.15 K (Hartree): -420.834695
Heat capacity at 298.15 K (cal/mol K): 28.708
Atomization energy at 0 K (kcal/mol): -1488.8642489221
Atomization energy at 298.15 K (kcal/mol): -1498.163304793
Atomization enthalpy at 298.15 K (kcal/mol): -1507.053852305
Atomization free energy at 298.15 K (kcal/mol): -1381.8363138821