Molecule SMILES: OC1C2CC1OCOC2
Rotational constants A, B, C (GHz): 2.70424, 1.59316, 1.333
Dipole moment mu (Debye): 0.7999
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1016.6704
Zero-point vibrational energy (Hartree): 0.161359
Internal energy at 0 K (Hartree): -460.137216
Internal energy at 298.15 K (Hartree): -460.129722
Enthalpy at 298.15 K (Hartree): -460.128778
Free energy at 298.15 K (Hartree): -460.168705
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1794.7491585531
Atomization energy at 298.15 K (kcal/mol): -1806.932873297
Atomization enthalpy at 298.15 K (kcal/mol): -1817.601781315
Atomization free energy at 298.15 K (kcal/mol): -1664.741843933