Molecule SMILES: C1OC2C=CCCC2=C1
Rotational constants A, B, C (GHz): 3.1575, 1.55242, 1.15396
Dipole moment mu (Debye): 1.9007
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1083.5675
Zero-point vibrational energy (Hartree): 0.161973
Internal energy at 0 K (Hartree): -385.909226
Internal energy at 298.15 K (Hartree): -385.901889
Enthalpy at 298.15 K (Hartree): -385.900945
Free energy at 298.15 K (Hartree): -385.941079
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -1925.035087169
Atomization energy at 298.15 K (kcal/mol): -1937.3185758441
Atomization enthalpy at 298.15 K (kcal/mol): -1947.987483862
Atomization free energy at 298.15 K (kcal/mol): -1795.768233169