Molecule SMILES: c1cocc1C2COC2
Rotational constants A, B, C (GHz): 4.88657, 0.95998, 0.90847
Dipole moment mu (Debye): 1.7595
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1282.6617
Zero-point vibrational energy (Hartree): 0.137542
Internal energy at 0 K (Hartree): -421.823541
Internal energy at 298.15 K (Hartree): -421.815892
Enthalpy at 298.15 K (Hartree): -421.814948
Free energy at 298.15 K (Hartree): -421.858095
Heat capacity at 298.15 K (cal/mol K): 27.866
Atomization energy at 0 K (kcal/mol): -1734.933745655
Atomization energy at 298.15 K (kcal/mol): -1745.2437185251
Atomization enthalpy at 298.15 K (kcal/mol): -1754.726634533
Atomization free energy at 298.15 K (kcal/mol): -1620.476731564