Molecule SMILES: CC12C3C1C1CC3C2C1
Rotational constants A, B, C (GHz): 3.20184, 1.78113, 1.63473
Dipole moment mu (Debye): 0.2039
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.099
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 945.2258
Zero-point vibrational energy (Hartree): 0.186214
Internal energy at 0 K (Hartree): -349.948816
Internal energy at 298.15 K (Hartree): -349.942138
Enthalpy at 298.15 K (Hartree): -349.941194
Free energy at 298.15 K (Hartree): -349.979326
Heat capacity at 298.15 K (cal/mol K): 29.181
Atomization energy at 0 K (kcal/mol): -2086.2114013281
Atomization energy at 298.15 K (kcal/mol): -2100.6861514311
Atomization enthalpy at 298.15 K (kcal/mol): -2112.541051459
Atomization free energy at 298.15 K (kcal/mol): -1942.9868646411