Molecule SMILES: CC1(C)CC2CCC2=C1
Rotational constants A, B, C (GHz): 3.35451, 1.16911, 1.1201
Dipole moment mu (Debye): 0.417
Isotropic polarizability alpha (Bohr^3): 92.89
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1253.271
Zero-point vibrational energy (Hartree): 0.206196
Internal energy at 0 K (Hartree): -351.149752
Internal energy at 298.15 K (Hartree): -351.140987
Enthalpy at 298.15 K (Hartree): -351.140043
Free energy at 298.15 K (Hartree): -351.182525
Heat capacity at 298.15 K (cal/mol K): 35.428
Atomization energy at 0 K (kcal/mol): -2211.957929838
Atomization energy at 298.15 K (kcal/mol): -2226.9001741461
Atomization enthalpy at 298.15 K (kcal/mol): -2239.941066184
Atomization free energy at 298.15 K (kcal/mol): -2056.7824842461