Molecule SMILES: CC1(CN1)C1=CC=CN1
Rotational constants A, B, C (GHz): 3.56022, 1.2577, 1.0346
Dipole moment mu (Debye): 1.944
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1189.1407
Zero-point vibrational energy (Hartree): 0.161432
Internal energy at 0 K (Hartree): -382.088182
Internal energy at 298.15 K (Hartree): -382.080035
Enthalpy at 298.15 K (Hartree): -382.07909
Free energy at 298.15 K (Hartree): -382.120957
Heat capacity at 298.15 K (cal/mol K): 31.926
Atomization energy at 0 K (kcal/mol): -1876.4564779341
Atomization energy at 298.15 K (kcal/mol): -1888.2310568101
Atomization enthalpy at 298.15 K (kcal/mol): -1898.899337319
Atomization free energy at 298.15 K (kcal/mol): -1747.407997066