Molecule SMILES: CC1C2CCC(C)=CC12
Rotational constants A, B, C (GHz): 2.67166, 1.28887, 1.12624
Dipole moment mu (Debye): 0.2911
Isotropic polarizability alpha (Bohr^3): 92.31
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1246.8264
Zero-point vibrational energy (Hartree): 0.207151
Internal energy at 0 K (Hartree): -351.17028
Internal energy at 298.15 K (Hartree): -351.161323
Enthalpy at 298.15 K (Hartree): -351.160379
Free energy at 298.15 K (Hartree): -351.203535
Heat capacity at 298.15 K (cal/mol K): 35.266
Atomization energy at 0 K (kcal/mol): -2224.83943459
Atomization energy at 298.15 K (kcal/mol): -2239.6611971701
Atomization enthalpy at 298.15 K (kcal/mol): -2252.702089208
Atomization free energy at 298.15 K (kcal/mol): -2069.966448336