Molecule SMILES: COC1C2OC2C1O
Rotational constants A, B, C (GHz): 3.55892, 1.88917, 1.51038
Dipole moment mu (Debye): 2.2741
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 863.059
Zero-point vibrational energy (Hartree): 0.129352
Internal energy at 0 K (Hartree): -420.814877
Internal energy at 298.15 K (Hartree): -420.807282
Enthalpy at 298.15 K (Hartree): -420.806338
Free energy at 298.15 K (Hartree): -420.846725
Heat capacity at 298.15 K (cal/mol K): 28.083
Atomization energy at 0 K (kcal/mol): -1496.6692058641
Atomization energy at 298.15 K (kcal/mol): -1506.123256458
Atomization enthalpy at 298.15 K (kcal/mol): -1515.01380397
Atomization free energy at 298.15 K (kcal/mol): -1389.385247152