Molecule SMILES: CC1C=CCCC11CO1
Rotational constants A, B, C (GHz): 2.16498, 1.75612, 1.23699
Dipole moment mu (Debye): 1.6943
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1109.8606
Zero-point vibrational energy (Hartree): 0.183403
Internal energy at 0 K (Hartree): -387.092965
Internal energy at 298.15 K (Hartree): -387.084558
Enthalpy at 298.15 K (Hartree): -387.083614
Free energy at 298.15 K (Hartree): -387.125636
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -2039.9903434061
Atomization energy at 298.15 K (kcal/mol): -2053.3795029391
Atomization enthalpy at 298.15 K (kcal/mol): -2065.234402967
Atomization free energy at 298.15 K (kcal/mol): -1897.8658299961