Molecule SMILES: OC1CC=CCCC=C1
Rotational constants A, B, C (GHz): 1.97261, 1.75596, 1.29412
Dipole moment mu (Debye): 1.4192
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1108.7133
Zero-point vibrational energy (Hartree): 0.184451
Internal energy at 0 K (Hartree): -387.087486
Internal energy at 298.15 K (Hartree): -387.078945
Enthalpy at 298.15 K (Hartree): -387.078001
Free energy at 298.15 K (Hartree): -387.120308
Heat capacity at 298.15 K (cal/mol K): 33.729
Atomization energy at 0 K (kcal/mol): -2036.5522215951
Atomization energy at 298.15 K (kcal/mol): -2049.857294922
Atomization enthalpy at 298.15 K (kcal/mol): -2061.71219495
Atomization free energy at 298.15 K (kcal/mol): -1894.5224620441