Molecule SMILES: C1COCC2=C1COC2
Rotational constants A, B, C (GHz): 3.35609, 1.38068, 1.02456
Dipole moment mu (Debye): 1.1887
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1152.8979
Zero-point vibrational energy (Hartree): 0.161617
Internal energy at 0 K (Hartree): -423.035423
Internal energy at 298.15 K (Hartree): -423.027744
Enthalpy at 298.15 K (Hartree): -423.0268
Free energy at 298.15 K (Hartree): -423.067816
Heat capacity at 298.15 K (cal/mol K): 29.216
Atomization energy at 0 K (kcal/mol): -1867.5489876791
Atomization energy at 298.15 K (kcal/mol): -1879.6172407671
Atomization enthalpy at 298.15 K (kcal/mol): -1890.286148785
Atomization free energy at 298.15 K (kcal/mol): -1738.3649648671