Molecule SMILES: OCC1C2C3OC1C23O
Rotational constants A, B, C (GHz): 3.77464, 1.14577, 1.09065
Dipole moment mu (Debye): 2.2045
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1138.7246
Zero-point vibrational energy (Hartree): 0.135219
Internal energy at 0 K (Hartree): -458.873081
Internal energy at 298.15 K (Hartree): -458.865053
Enthalpy at 298.15 K (Hartree): -458.864109
Free energy at 298.15 K (Hartree): -458.905893
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1629.3446887521
Atomization energy at 298.15 K (kcal/mol): -1639.416208202
Atomization enthalpy at 298.15 K (kcal/mol): -1648.89912421
Atomization free energy at 298.15 K (kcal/mol): -1513.5385303111