Molecule SMILES: CC12CC=CC1CC=C2
Rotational constants A, B, C (GHz): 2.26495, 1.89184, 1.42001
Dipole moment mu (Debye): 0.1062
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1033.4206
Zero-point vibrational energy (Hartree): 0.184552
Internal energy at 0 K (Hartree): -349.986974
Internal energy at 298.15 K (Hartree): -349.979136
Enthalpy at 298.15 K (Hartree): -349.978192
Free energy at 298.15 K (Hartree): -350.019112
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -2110.15588975
Atomization energy at 298.15 K (kcal/mol): -2123.9027294131
Atomization enthalpy at 298.15 K (kcal/mol): -2135.757629441
Atomization free energy at 298.15 K (kcal/mol): -1967.9529377151