Molecule SMILES: C1OC2CCOCC2=C1
Rotational constants A, B, C (GHz): 3.20524, 1.4924, 1.12988
Dipole moment mu (Debye): 1.3671
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1089.5346
Zero-point vibrational energy (Hartree): 0.161649
Internal energy at 0 K (Hartree): -423.028374
Internal energy at 298.15 K (Hartree): -423.020787
Enthalpy at 298.15 K (Hartree): -423.019842
Free energy at 298.15 K (Hartree): -423.06104
Heat capacity at 298.15 K (cal/mol K): 29.112
Atomization energy at 0 K (kcal/mol): -1863.125676738
Atomization energy at 298.15 K (kcal/mol): -1875.251660654
Atomization enthalpy at 298.15 K (kcal/mol): -1885.919941163
Atomization free energy at 298.15 K (kcal/mol): -1734.112963883