Molecule SMILES: C1C2OC1C1=C2OC=C1
Rotational constants A, B, C (GHz): 4.23537, 1.57426, 1.37198
Dipole moment mu (Debye): 1.7283
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 918.4474
Zero-point vibrational energy (Hartree): 0.115377
Internal energy at 0 K (Hartree): -420.576836
Internal energy at 298.15 K (Hartree): -420.570792
Enthalpy at 298.15 K (Hartree): -420.569847
Free energy at 298.15 K (Hartree): -420.607434
Heat capacity at 298.15 K (cal/mol K): 24.604
Atomization energy at 0 K (kcal/mol): -1580.4667577241
Atomization energy at 298.15 K (kcal/mol): -1590.006777051
Atomization enthalpy at 298.15 K (kcal/mol): -1598.30307354
Atomization free energy at 298.15 K (kcal/mol): -1476.8982798011