Molecule SMILES: C1C2OC1C1OC2C=C1
Rotational constants A, B, C (GHz): 3.0327, 2.00566, 1.98621
Dipole moment mu (Debye): 2.8162
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 805.5587
Zero-point vibrational energy (Hartree): 0.139448
Internal energy at 0 K (Hartree): -421.767767
Internal energy at 298.15 K (Hartree): -421.762062
Enthalpy at 298.15 K (Hartree): -421.761118
Free energy at 298.15 K (Hartree): -421.797423
Heat capacity at 298.15 K (cal/mol K): 25.307
Atomization energy at 0 K (kcal/mol): -1699.935058689
Atomization energy at 298.15 K (kcal/mol): -1711.464909055
Atomization enthalpy at 298.15 K (kcal/mol): -1720.947825063
Atomization free energy at 298.15 K (kcal/mol): -1582.4045055161