Molecule SMILES: CCC1CC=CCC=C1
Rotational constants A, B, C (GHz): 2.84287, 1.12943, 0.89034
Dipole moment mu (Debye): 0.1687
Isotropic polarizability alpha (Bohr^3): 92.9
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1407.4012
Zero-point vibrational energy (Hartree): 0.206698
Internal energy at 0 K (Hartree): -351.168925
Internal energy at 298.15 K (Hartree): -351.159588
Enthalpy at 298.15 K (Hartree): -351.158644
Free energy at 298.15 K (Hartree): -351.203654
Heat capacity at 298.15 K (cal/mol K): 35.562
Atomization energy at 0 K (kcal/mol): -2223.989159895
Atomization energy at 298.15 K (kcal/mol): -2238.5724690551
Atomization enthalpy at 298.15 K (kcal/mol): -2251.613361093
Atomization free energy at 298.15 K (kcal/mol): -2070.041121907