Molecule SMILES: CC12CC(C)(C1)C=CC2
Rotational constants A, B, C (GHz): 2.55501, 1.66067, 1.21717
Dipole moment mu (Debye): 0.1687
Isotropic polarizability alpha (Bohr^3): 90.46
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1135.8161
Zero-point vibrational energy (Hartree): 0.206575
Internal energy at 0 K (Hartree): -351.169697
Internal energy at 298.15 K (Hartree): -351.161262
Enthalpy at 298.15 K (Hartree): -351.160318
Free energy at 298.15 K (Hartree): -351.201639
Heat capacity at 298.15 K (cal/mol K): 35.242
Atomization energy at 0 K (kcal/mol): -2224.473596843
Atomization energy at 298.15 K (kcal/mol): -2239.6229191211
Atomization enthalpy at 298.15 K (kcal/mol): -2252.663811159
Atomization free energy at 298.15 K (kcal/mol): -2068.7766912721