Molecule SMILES: OC1C2OC2C1C1CO1
Rotational constants A, B, C (GHz): 3.06874, 1.2938, 1.05962
Dipole moment mu (Debye): 1.6442
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1132.9979
Zero-point vibrational energy (Hartree): 0.135207
Internal energy at 0 K (Hartree): -458.886737
Internal energy at 298.15 K (Hartree): -458.878804
Enthalpy at 298.15 K (Hartree): -458.87786
Free energy at 298.15 K (Hartree): -458.919964
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1637.9139516561
Atomization energy at 298.15 K (kcal/mol): -1648.045084461
Atomization enthalpy at 298.15 K (kcal/mol): -1657.528000469
Atomization free energy at 298.15 K (kcal/mol): -1522.36820945