Molecule SMILES: C1OC11COCC=C1
Rotational constants A, B, C (GHz): 4.2577, 1.82213, 1.45134
Dipole moment mu (Debye): 2.618
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 866.4683
Zero-point vibrational energy (Hartree): 0.131357
Internal energy at 0 K (Hartree): -383.718044
Internal energy at 298.15 K (Hartree): -383.711323
Enthalpy at 298.15 K (Hartree): -383.710379
Free energy at 298.15 K (Hartree): -383.74885
Heat capacity at 298.15 K (cal/mol K): 26.054
Atomization energy at 0 K (kcal/mol): -1572.5814796301
Atomization energy at 298.15 K (kcal/mol): -1582.5846005991
Atomization enthalpy at 298.15 K (kcal/mol): -1591.475148111
Atomization free energy at 298.15 K (kcal/mol): -1464.899680212