Molecule SMILES: C1CC2C3C=CC2C3C1
Rotational constants A, B, C (GHz): 3.53389, 1.55965, 1.41557
Dipole moment mu (Debye): 0.3982
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1007.4202
Zero-point vibrational energy (Hartree): 0.186962
Internal energy at 0 K (Hartree): -349.940804
Internal energy at 298.15 K (Hartree): -349.93414
Enthalpy at 298.15 K (Hartree): -349.933196
Free energy at 298.15 K (Hartree): -349.971328
Heat capacity at 298.15 K (cal/mol K): 29.07
Atomization energy at 0 K (kcal/mol): -2081.1837992201
Atomization energy at 298.15 K (kcal/mol): -2095.6673344491
Atomization enthalpy at 298.15 K (kcal/mol): -2107.522234477
Atomization free energy at 298.15 K (kcal/mol): -1937.9680476591