Molecule SMILES: CCNc1cccnc1
Rotational constants A, B, C (GHz): 4.92338, 0.89611, 0.76674
Dipole moment mu (Debye): 3.4841
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1493.0016
Zero-point vibrational energy (Hartree): 0.161699
Internal energy at 0 K (Hartree): -382.128807
Internal energy at 298.15 K (Hartree): -382.120347
Enthalpy at 298.15 K (Hartree): -382.119402
Free energy at 298.15 K (Hartree): -382.162289
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1901.949031059
Atomization energy at 298.15 K (kcal/mol): -1913.527199618
Atomization enthalpy at 298.15 K (kcal/mol): -1924.195480127
Atomization free energy at 298.15 K (kcal/mol): -1773.344199054