Molecule SMILES: CC1OCC2COC1O2
Rotational constants A, B, C (GHz): 2.74576, 1.76275, 1.52374
Dipole moment mu (Debye): 1.1687
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 957.3057
Zero-point vibrational energy (Hartree): 0.161462
Internal energy at 0 K (Hartree): -460.168695
Internal energy at 298.15 K (Hartree): -460.161289
Enthalpy at 298.15 K (Hartree): -460.160344
Free energy at 298.15 K (Hartree): -460.200266
Heat capacity at 298.15 K (cal/mol K): 29.429
Atomization energy at 0 K (kcal/mol): -1814.5025143641
Atomization energy at 298.15 K (kcal/mol): -1826.7414499
Atomization enthalpy at 298.15 K (kcal/mol): -1837.409730409
Atomization free energy at 298.15 K (kcal/mol): -1684.546655482