Molecule SMILES: CC12CC1C=CC=CC2
Rotational constants A, B, C (GHz): 2.52375, 1.66559, 1.21535
Dipole moment mu (Debye): 0.2987
Isotropic polarizability alpha (Bohr^3): 90.46
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1104.5919
Zero-point vibrational energy (Hartree): 0.184272
Internal energy at 0 K (Hartree): -349.960565
Internal energy at 298.15 K (Hartree): -349.952481
Enthalpy at 298.15 K (Hartree): -349.951537
Free energy at 298.15 K (Hartree): -349.992552
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -2093.584004569
Atomization energy at 298.15 K (kcal/mol): -2107.1764770181
Atomization enthalpy at 298.15 K (kcal/mol): -2119.031377046
Atomization free energy at 298.15 K (kcal/mol): -1951.286298675