Molecule SMILES: CCC1=CC2CC1C2C
Rotational constants A, B, C (GHz): 3.42824, 1.05854, 1.01066
Dipole moment mu (Debye): 0.2741
Isotropic polarizability alpha (Bohr^3): 92.03
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1353.7711
Zero-point vibrational energy (Hartree): 0.206531
Internal energy at 0 K (Hartree): -351.134227
Internal energy at 298.15 K (Hartree): -351.12532
Enthalpy at 298.15 K (Hartree): -351.124376
Free energy at 298.15 K (Hartree): -351.167716
Heat capacity at 298.15 K (cal/mol K): 35.048
Atomization energy at 0 K (kcal/mol): -2202.2158526131
Atomization energy at 298.15 K (kcal/mol): -2217.0689906431
Atomization enthalpy at 298.15 K (kcal/mol): -2230.109882681
Atomization free energy at 298.15 K (kcal/mol): -2047.489703465