Molecule SMILES: CC1C2CCC=C(C)C12
Rotational constants A, B, C (GHz): 1.93374, 1.80377, 1.1959
Dipole moment mu (Debye): 0.2214
Isotropic polarizability alpha (Bohr^3): 91.53
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1178.8993
Zero-point vibrational energy (Hartree): 0.207193
Internal energy at 0 K (Hartree): -351.169996
Internal energy at 298.15 K (Hartree): -351.161046
Enthalpy at 298.15 K (Hartree): -351.160101
Free energy at 298.15 K (Hartree): -351.203163
Heat capacity at 298.15 K (cal/mol K): 35.278
Atomization energy at 0 K (kcal/mol): -2224.6612220341
Atomization energy at 298.15 K (kcal/mol): -2239.4873771771
Atomization enthalpy at 298.15 K (kcal/mol): -2252.527641706
Atomization free energy at 298.15 K (kcal/mol): -2069.7330149881