Molecule SMILES: CC1CC=C(C)C1C
Rotational constants A, B, C (GHz): 3.17692, 1.69838, 1.26359
Dipole moment mu (Debye): 0.2401
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1066.6321
Zero-point vibrational energy (Hartree): 0.200236
Internal energy at 0 K (Hartree): -313.099755
Internal energy at 298.15 K (Hartree): -313.090861
Enthalpy at 298.15 K (Hartree): -313.089917
Free energy at 298.15 K (Hartree): -313.132535
Heat capacity at 298.15 K (cal/mol K): 34.091
Atomization energy at 0 K (kcal/mol): -2084.432413313
Atomization energy at 298.15 K (kcal/mol): -2098.4045287071
Atomization enthalpy at 298.15 K (kcal/mol): -2110.853052249
Atomization free energy at 298.15 K (kcal/mol): -1938.3884786891