Molecule SMILES: C1CC1C1=CCC2CC12
Rotational constants A, B, C (GHz): 3.52862, 1.19784, 1.02437
Dipole moment mu (Debye): 0.3062
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1243.5147
Zero-point vibrational energy (Hartree): 0.184497
Internal energy at 0 K (Hartree): -349.944139
Internal energy at 298.15 K (Hartree): -349.936244
Enthalpy at 298.15 K (Hartree): -349.9353
Free energy at 298.15 K (Hartree): -349.976723
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -2083.2765417351
Atomization energy at 298.15 K (kcal/mol): -2096.9876133851
Atomization enthalpy at 298.15 K (kcal/mol): -2108.842513413
Atomization free energy at 298.15 K (kcal/mol): -1941.3534587141