Molecule SMILES: CC1CC1C1CC=CC1
Rotational constants A, B, C (GHz): 3.46047, 1.00969, 0.85948
Dipole moment mu (Debye): 0.2076
Isotropic polarizability alpha (Bohr^3): 90.8
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1431.0868
Zero-point vibrational energy (Hartree): 0.206752
Internal energy at 0 K (Hartree): -351.159046
Internal energy at 298.15 K (Hartree): -351.150021
Enthalpy at 298.15 K (Hartree): -351.149076
Free energy at 298.15 K (Hartree): -351.19322
Heat capacity at 298.15 K (cal/mol K): 34.818
Atomization energy at 0 K (kcal/mol): -2217.789998484
Atomization energy at 298.15 K (kcal/mol): -2232.5690904521
Atomization enthalpy at 298.15 K (kcal/mol): -2245.609354981
Atomization free energy at 298.15 K (kcal/mol): -2063.4936930011