Molecule SMILES: C1C2C=C3CC4C2C1C34
Rotational constants A, B, C (GHz): 3.37024, 2.07962, 1.75244
Dipole moment mu (Debye): 1.2395
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 848.3623
Zero-point vibrational energy (Hartree): 0.162435
Internal energy at 0 K (Hartree): -348.643662
Internal energy at 298.15 K (Hartree): -348.637799
Enthalpy at 298.15 K (Hartree): -348.636854
Free energy at 298.15 K (Hartree): -348.673282
Heat capacity at 298.15 K (cal/mol K): 26.662
Atomization energy at 0 K (kcal/mol): -1895.067139856
Atomization energy at 298.15 K (kcal/mol): -1908.276204306
Atomization enthalpy at 298.15 K (kcal/mol): -1918.944484815
Atomization free energy at 298.15 K (kcal/mol): -1764.655081931