Molecule SMILES: CC1=CC(=CN1)C1CN1
Rotational constants A, B, C (GHz): 4.15479, 0.98459, 0.84904
Dipole moment mu (Debye): 3.4971
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1388.1673
Zero-point vibrational energy (Hartree): 0.161114
Internal energy at 0 K (Hartree): -382.085817
Internal energy at 298.15 K (Hartree): -382.07719
Enthalpy at 298.15 K (Hartree): -382.076245
Free energy at 298.15 K (Hartree): -382.119588
Heat capacity at 298.15 K (cal/mol K): 32.364
Atomization energy at 0 K (kcal/mol): -1874.9724191491
Atomization energy at 298.15 K (kcal/mol): -1886.445793705
Atomization enthalpy at 298.15 K (kcal/mol): -1897.114074214
Atomization free energy at 298.15 K (kcal/mol): -1746.5489372451