Molecule SMILES: CC1=CC2CCCC2C1
Rotational constants A, B, C (GHz): 3.42909, 1.19535, 1.01578
Dipole moment mu (Debye): 0.2133
Isotropic polarizability alpha (Bohr^3): 91.48
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1285.5732
Zero-point vibrational energy (Hartree): 0.208741
Internal energy at 0 K (Hartree): -351.198865
Internal energy at 298.15 K (Hartree): -351.190556
Enthalpy at 298.15 K (Hartree): -351.189612
Free energy at 298.15 K (Hartree): -351.231827
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -2242.7767793551
Atomization energy at 298.15 K (kcal/mol): -2258.0051677671
Atomization enthalpy at 298.15 K (kcal/mol): -2271.046059805
Atomization free energy at 298.15 K (kcal/mol): -2087.7199329641