Molecule SMILES: COC1OCC2CC1O2
Rotational constants A, B, C (GHz): 3.32419, 1.39898, 1.2458
Dipole moment mu (Debye): 1.7206
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1076.0123
Zero-point vibrational energy (Hartree): 0.160211
Internal energy at 0 K (Hartree): -460.133178
Internal energy at 298.15 K (Hartree): -460.125271
Enthalpy at 298.15 K (Hartree): -460.124327
Free energy at 298.15 K (Hartree): -460.165742
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1792.2152772111
Atomization energy at 298.15 K (kcal/mol): -1804.139830738
Atomization enthalpy at 298.15 K (kcal/mol): -1814.808738756
Atomization free energy at 298.15 K (kcal/mol): -1662.8825347661