Molecule SMILES: CCC1CC2=CCCC12
Rotational constants A, B, C (GHz): 3.1572, 1.13419, 1.01441
Dipole moment mu (Debye): 0.4618
Isotropic polarizability alpha (Bohr^3): 92.37
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1319.6162
Zero-point vibrational energy (Hartree): 0.207283
Internal energy at 0 K (Hartree): -351.14778
Internal energy at 298.15 K (Hartree): -351.139107
Enthalpy at 298.15 K (Hartree): -351.138163
Free energy at 298.15 K (Hartree): -351.181045
Heat capacity at 298.15 K (cal/mol K): 34.164
Atomization energy at 0 K (kcal/mol): -2210.7204820901
Atomization energy at 298.15 K (kcal/mol): -2225.7204572261
Atomization enthalpy at 298.15 K (kcal/mol): -2238.761349264
Atomization free energy at 298.15 K (kcal/mol): -2055.853770926