Molecule SMILES: C1C=CCOCC=C1
Rotational constants A, B, C (GHz): 2.54351, 2.54233, 1.42395
Dipole moment mu (Debye): 1.3261
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 895.8964
Zero-point vibrational energy (Hartree): 0.155747
Internal energy at 0 K (Hartree): -347.786283
Internal energy at 298.15 K (Hartree): -347.77917
Enthalpy at 298.15 K (Hartree): -347.778226
Free energy at 298.15 K (Hartree): -347.817296
Heat capacity at 298.15 K (cal/mol K): 28.048
Atomization energy at 0 K (kcal/mol): -1751.7352991301
Atomization energy at 298.15 K (kcal/mol): -1763.270169568
Atomization enthalpy at 298.15 K (kcal/mol): -1773.34670909
Atomization free energy at 298.15 K (kcal/mol): -1631.068455975