Molecule SMILES: CC1C=CCC2(C)CC12
Rotational constants A, B, C (GHz): 2.58491, 1.47854, 1.09885
Dipole moment mu (Debye): 0.2646
Isotropic polarizability alpha (Bohr^3): 91.17
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1216.5951
Zero-point vibrational energy (Hartree): 0.206751
Internal energy at 0 K (Hartree): -351.171351
Internal energy at 298.15 K (Hartree): -351.162511
Enthalpy at 298.15 K (Hartree): -351.161567
Free energy at 298.15 K (Hartree): -351.204186
Heat capacity at 298.15 K (cal/mol K): 35.512
Atomization energy at 0 K (kcal/mol): -2225.5114967291
Atomization energy at 298.15 K (kcal/mol): -2240.4066778621
Atomization enthalpy at 298.15 K (kcal/mol): -2253.4475699
Atomization free energy at 298.15 K (kcal/mol): -2070.3749566951