Molecule SMILES: CC12CC3C=CC1CC23
Rotational constants A, B, C (GHz): 2.7081, 1.89302, 1.62034
Dipole moment mu (Debye): 0.2949
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 956.3133
Zero-point vibrational energy (Hartree): 0.185046
Internal energy at 0 K (Hartree): -349.93384
Internal energy at 298.15 K (Hartree): -349.926709
Enthalpy at 298.15 K (Hartree): -349.925765
Free energy at 298.15 K (Hartree): -349.964626
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -2076.813826544
Atomization energy at 298.15 K (kcal/mol): -2091.0043150701
Atomization enthalpy at 298.15 K (kcal/mol): -2102.859215098
Atomization free energy at 298.15 K (kcal/mol): -1933.7624823411