Molecule SMILES: OC1CC2=CCCC2=C1
Rotational constants A, B, C (GHz): 3.9189, 1.19537, 0.98884
Dipole moment mu (Debye): 2.0087
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1215.0824
Zero-point vibrational energy (Hartree): 0.161249
Internal energy at 0 K (Hartree): -385.918736
Internal energy at 298.15 K (Hartree): -385.910848
Enthalpy at 298.15 K (Hartree): -385.909904
Free energy at 298.15 K (Hartree): -385.951629
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1931.0026977591
Atomization energy at 298.15 K (kcal/mol): -1942.940428975
Atomization enthalpy at 298.15 K (kcal/mol): -1953.609336993
Atomization free energy at 298.15 K (kcal/mol): -1802.3884531191