Molecule SMILES: CC12CC(C=C1)C=CC2
Rotational constants A, B, C (GHz): 2.62845, 1.83552, 1.4761
Dipole moment mu (Debye): 0.1556
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 998.4802
Zero-point vibrational energy (Hartree): 0.185083
Internal energy at 0 K (Hartree): -349.977918
Internal energy at 298.15 K (Hartree): -349.970496
Enthalpy at 298.15 K (Hartree): -349.969552
Free energy at 298.15 K (Hartree): -350.008949
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -2104.473168246
Atomization energy at 298.15 K (kcal/mol): -2118.4810516531
Atomization enthalpy at 298.15 K (kcal/mol): -2130.335951681
Atomization free energy at 298.15 K (kcal/mol): -1961.575563748