Molecule SMILES: OC1C=CCCCC=C1
Rotational constants A, B, C (GHz): 1.97959, 1.82539, 1.27564
Dipole moment mu (Debye): 1.2065
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1101.6736
Zero-point vibrational energy (Hartree): 0.18451
Internal energy at 0 K (Hartree): -387.083366
Internal energy at 298.15 K (Hartree): -387.074888
Enthalpy at 298.15 K (Hartree): -387.073944
Free energy at 298.15 K (Hartree): -387.115794
Heat capacity at 298.15 K (cal/mol K): 33.89
Atomization energy at 0 K (kcal/mol): -2033.9668845151
Atomization energy at 298.15 K (kcal/mol): -2047.311490909
Atomization enthalpy at 298.15 K (kcal/mol): -2059.166390937
Atomization free energy at 298.15 K (kcal/mol): -1891.689886418