Molecule SMILES: CC12CC(CC=C1)C=C2
Rotational constants A, B, C (GHz): 2.64277, 1.81469, 1.47177
Dipole moment mu (Debye): 0.2126
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1004.6137
Zero-point vibrational energy (Hartree): 0.185053
Internal energy at 0 K (Hartree): -349.977874
Internal energy at 298.15 K (Hartree): -349.970418
Enthalpy at 298.15 K (Hartree): -349.969474
Free energy at 298.15 K (Hartree): -350.008951
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -2104.44555785
Atomization energy at 298.15 K (kcal/mol): -2118.4321059511
Atomization enthalpy at 298.15 K (kcal/mol): -2130.287005979
Atomization free energy at 298.15 K (kcal/mol): -1961.5768187661