Molecule SMILES: OC1CCCC=CC=C1
Rotational constants A, B, C (GHz): 2.35967, 1.48223, 1.03628
Dipole moment mu (Debye): 1.4585
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1203.6304
Zero-point vibrational energy (Hartree): 0.18475
Internal energy at 0 K (Hartree): -387.096809
Internal energy at 298.15 K (Hartree): -387.088391
Enthalpy at 298.15 K (Hartree): -387.087447
Free energy at 298.15 K (Hartree): -387.129513
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -2042.4024880021
Atomization energy at 298.15 K (kcal/mol): -2055.784744936
Atomization enthalpy at 298.15 K (kcal/mol): -2067.639644964
Atomization free energy at 298.15 K (kcal/mol): -1900.298682389