Molecule SMILES: c1c[nH]c2c1OCC=C2
Rotational constants A, B, C (GHz): 3.69559, 1.63528, 1.15776
Dipole moment mu (Debye): 2.5298
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.1733
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1007.0854
Zero-point vibrational energy (Hartree): 0.127645
Internal energy at 0 K (Hartree): -400.785922
Internal energy at 298.15 K (Hartree): -400.779102
Enthalpy at 298.15 K (Hartree): -400.778158
Free energy at 298.15 K (Hartree): -400.816903
Heat capacity at 298.15 K (cal/mol K): 27.52
Atomization energy at 0 K (kcal/mol): -1699.3991660031
Atomization energy at 298.15 K (kcal/mol): -1709.34079109
Atomization enthalpy at 298.15 K (kcal/mol): -1718.230711093
Atomization free energy at 298.15 K (kcal/mol): -1589.3334598941