Molecule SMILES: CC1=CC2CC(C1)C=C2
Rotational constants A, B, C (GHz): 2.97041, 1.52569, 1.34609
Dipole moment mu (Debye): 0.3369
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1068.4882
Zero-point vibrational energy (Hartree): 0.18552
Internal energy at 0 K (Hartree): -349.980628
Internal energy at 298.15 K (Hartree): -349.97314
Enthalpy at 298.15 K (Hartree): -349.972196
Free energy at 298.15 K (Hartree): -350.012042
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -2106.1737176361
Atomization energy at 298.15 K (kcal/mol): -2120.1401854491
Atomization enthalpy at 298.15 K (kcal/mol): -2131.995085477
Atomization free energy at 298.15 K (kcal/mol): -1963.5164490851