Molecule SMILES: OCC1OC2CC1C2O
Rotational constants A, B, C (GHz): 3.47368, 1.14374, 1.06594
Dipole moment mu (Debye): 2.3852
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1182.8775
Zero-point vibrational energy (Hartree): 0.160279
Internal energy at 0 K (Hartree): -460.123917
Internal energy at 298.15 K (Hartree): -460.115872
Enthalpy at 298.15 K (Hartree): -460.114928
Free energy at 298.15 K (Hartree): -460.156422
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1786.4039163621
Atomization energy at 298.15 K (kcal/mol): -1798.2418736471
Atomization enthalpy at 298.15 K (kcal/mol): -1808.910781665
Atomization free energy at 298.15 K (kcal/mol): -1657.0341508861