Molecule SMILES: CC1C2C3C2C2(C)C3C12
Rotational constants A, B, C (GHz): 3.22825, 1.55669, 1.34882
Dipole moment mu (Debye): 0.1639
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1057.6789
Zero-point vibrational energy (Hartree): 0.183474
Internal energy at 0 K (Hartree): -349.923101
Internal energy at 298.15 K (Hartree): -349.915335
Enthalpy at 298.15 K (Hartree): -349.914391
Free energy at 298.15 K (Hartree): -349.954764
Heat capacity at 298.15 K (cal/mol K): 31.973
Atomization energy at 0 K (kcal/mol): -2070.075007393
Atomization energy at 298.15 K (kcal/mol): -2083.8670277041
Atomization enthalpy at 298.15 K (kcal/mol): -2095.721927732
Atomization free energy at 298.15 K (kcal/mol): -1927.5739885831