Molecule SMILES: C1C2C1C1OC1C1OC21
Rotational constants A, B, C (GHz): 2.40036, 2.35365, 1.52792
Dipole moment mu (Debye): 3.139
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 884.533
Zero-point vibrational energy (Hartree): 0.138265
Internal energy at 0 K (Hartree): -421.778975
Internal energy at 298.15 K (Hartree): -421.772578
Enthalpy at 298.15 K (Hartree): -421.771634
Free energy at 298.15 K (Hartree): -421.809484
Heat capacity at 298.15 K (cal/mol K): 26.723
Atomization energy at 0 K (kcal/mol): -1706.9681795611
Atomization energy at 298.15 K (kcal/mol): -1718.063793699
Atomization enthalpy at 298.15 K (kcal/mol): -1727.5467097071
Atomization free energy at 298.15 K (kcal/mol): -1589.972891565