Molecule SMILES: OC1CCC=CC=CC1
Rotational constants A, B, C (GHz): 2.33914, 1.45794, 1.05505
Dipole moment mu (Debye): 1.1116
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1201.4513
Zero-point vibrational energy (Hartree): 0.184418
Internal energy at 0 K (Hartree): -387.097228
Internal energy at 298.15 K (Hartree): -387.08874
Enthalpy at 298.15 K (Hartree): -387.087796
Free energy at 298.15 K (Hartree): -387.129873
Heat capacity at 298.15 K (cal/mol K): 33.755
Atomization energy at 0 K (kcal/mol): -2042.665414273
Atomization energy at 298.15 K (kcal/mol): -2056.0037455771
Atomization enthalpy at 298.15 K (kcal/mol): -2067.858645605
Atomization free energy at 298.15 K (kcal/mol): -1900.524585629