Molecule SMILES: CC12CCC=C1C=CC2
Rotational constants A, B, C (GHz): 2.71906, 1.68215, 1.34875
Dipole moment mu (Debye): 0.3936
Isotropic polarizability alpha (Bohr^3): 91.59
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1048.5743
Zero-point vibrational energy (Hartree): 0.184846
Internal energy at 0 K (Hartree): -349.986049
Internal energy at 298.15 K (Hartree): -349.978353
Enthalpy at 298.15 K (Hartree): -349.977409
Free energy at 298.15 K (Hartree): -350.017553
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -2109.575443925
Atomization energy at 298.15 K (kcal/mol): -2123.4113898661
Atomization enthalpy at 298.15 K (kcal/mol): -2135.266289894
Atomization free energy at 298.15 K (kcal/mol): -1966.9746511841