Molecule SMILES: CC1=Cc2conc2C1
Rotational constants A, B, C (GHz): 5.03934, 1.20605, 0.98497
Dipole moment mu (Debye): 3.6022
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1157.9037
Zero-point vibrational energy (Hartree): 0.125763
Internal energy at 0 K (Hartree): -400.758419
Internal energy at 298.15 K (Hartree): -400.751285
Enthalpy at 298.15 K (Hartree): -400.750341
Free energy at 298.15 K (Hartree): -400.789857
Heat capacity at 298.15 K (cal/mol K): 27.823
Atomization energy at 0 K (kcal/mol): -1682.1407859761
Atomization energy at 298.15 K (kcal/mol): -1691.8853732371
Atomization enthalpy at 298.15 K (kcal/mol): -1700.77529324
Atomization free energy at 298.15 K (kcal/mol): -1572.36185148