Molecule SMILES: C1C2OC1C1OC1C=C2
Rotational constants A, B, C (GHz): 2.68749, 2.05139, 1.52325
Dipole moment mu (Debye): 0.6828
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 894.3409
Zero-point vibrational energy (Hartree): 0.138588
Internal energy at 0 K (Hartree): -421.785776
Internal energy at 298.15 K (Hartree): -421.77929
Enthalpy at 298.15 K (Hartree): -421.778346
Free energy at 298.15 K (Hartree): -421.816333
Heat capacity at 298.15 K (cal/mol K): 26.829
Atomization energy at 0 K (kcal/mol): -1711.2358682701
Atomization energy at 298.15 K (kcal/mol): -1722.2756341071
Atomization enthalpy at 298.15 K (kcal/mol): -1731.758550115
Atomization free energy at 298.15 K (kcal/mol): -1594.2707007061