Molecule SMILES: C1OC1C1OC2CC1C2
Rotational constants A, B, C (GHz): 4.16296, 1.13762, 1.0761
Dipole moment mu (Debye): 1.3662
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1175.0741
Zero-point vibrational energy (Hartree): 0.160765
Internal energy at 0 K (Hartree): -422.97569
Internal energy at 298.15 K (Hartree): -422.968386
Enthalpy at 298.15 K (Hartree): -422.967442
Free energy at 298.15 K (Hartree): -423.007957
Heat capacity at 298.15 K (cal/mol K): 28.922
Atomization energy at 0 K (kcal/mol): -1830.065992582
Atomization energy at 298.15 K (kcal/mol): -1842.3695615451
Atomization enthalpy at 298.15 K (kcal/mol): -1853.038469563
Atomization free energy at 298.15 K (kcal/mol): -1700.802903636