Molecule SMILES: CCC1=CC2CCC2C1
Rotational constants A, B, C (GHz): 4.00826, 1.00496, 0.91814
Dipole moment mu (Debye): 0.2881
Isotropic polarizability alpha (Bohr^3): 92.2
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1402.6619
Zero-point vibrational energy (Hartree): 0.207523
Internal energy at 0 K (Hartree): -351.16975
Internal energy at 298.15 K (Hartree): -351.16105
Enthalpy at 298.15 K (Hartree): -351.160106
Free energy at 298.15 K (Hartree): -351.203373
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -2224.5068548201
Atomization energy at 298.15 K (kcal/mol): -2239.4898872131
Atomization enthalpy at 298.15 K (kcal/mol): -2252.530779251
Atomization free energy at 298.15 K (kcal/mol): -2069.8647918781