Molecule SMILES: CC12C3CC1CC=C2C3
Rotational constants A, B, C (GHz): 2.25081, 1.93648, 1.78098
Dipole moment mu (Debye): 0.6416
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 961.8383
Zero-point vibrational energy (Hartree): 0.184222
Internal energy at 0 K (Hartree): -349.9144
Internal energy at 298.15 K (Hartree): -349.906942
Enthalpy at 298.15 K (Hartree): -349.905998
Free energy at 298.15 K (Hartree): -349.945572
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -2064.615051584
Atomization energy at 298.15 K (kcal/mol): -2078.6003446671
Atomization enthalpy at 298.15 K (kcal/mol): -2090.455244695
Atomization free energy at 298.15 K (kcal/mol): -1921.8059258551