Molecule SMILES: CC1(C)C2C=CCC12C
Rotational constants A, B, C (GHz): 2.27266, 1.65681, 1.30882
Dipole moment mu (Debye): 0.2188
Isotropic polarizability alpha (Bohr^3): 90.82
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1128.5054
Zero-point vibrational energy (Hartree): 0.205103
Internal energy at 0 K (Hartree): -351.165244
Internal energy at 298.15 K (Hartree): -351.155914
Enthalpy at 298.15 K (Hartree): -351.15497
Free energy at 298.15 K (Hartree): -351.198272
Heat capacity at 298.15 K (cal/mol K): 36.999
Atomization energy at 0 K (kcal/mol): -2221.679299266
Atomization energy at 298.15 K (kcal/mol): -2236.2670009891
Atomization enthalpy at 298.15 K (kcal/mol): -2249.307893027
Atomization free energy at 298.15 K (kcal/mol): -2066.663868469