Molecule SMILES: CC1CC=CC2(CC2)C1
Rotational constants A, B, C (GHz): 2.72551, 1.30954, 0.99107
Dipole moment mu (Debye): 0.2503
Isotropic polarizability alpha (Bohr^3): 92.83
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1294.4331
Zero-point vibrational energy (Hartree): 0.207317
Internal energy at 0 K (Hartree): -351.171271
Internal energy at 298.15 K (Hartree): -351.162641
Enthalpy at 298.15 K (Hartree): -351.161697
Free energy at 298.15 K (Hartree): -351.204077
Heat capacity at 298.15 K (cal/mol K): 34.895
Atomization energy at 0 K (kcal/mol): -2225.461296009
Atomization energy at 298.15 K (kcal/mol): -2240.4882540321
Atomization enthalpy at 298.15 K (kcal/mol): -2253.52914607
Atomization free energy at 298.15 K (kcal/mol): -2070.306558214