Molecule SMILES: CC1C=CC2(CC2)C1C
Rotational constants A, B, C (GHz): 2.88231, 1.33528, 1.09677
Dipole moment mu (Debye): 0.1799
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1229.3589
Zero-point vibrational energy (Hartree): 0.206148
Internal energy at 0 K (Hartree): -351.160488
Internal energy at 298.15 K (Hartree): -351.151523
Enthalpy at 298.15 K (Hartree): -351.150579
Free energy at 298.15 K (Hartree): -351.19355
Heat capacity at 298.15 K (cal/mol K): 36.008
Atomization energy at 0 K (kcal/mol): -2218.694866462
Atomization energy at 298.15 K (kcal/mol): -2233.5116089701
Atomization enthalpy at 298.15 K (kcal/mol): -2246.552501008
Atomization free energy at 298.15 K (kcal/mol): -2063.7007709711