Molecule SMILES: CCNc1cc([nH]c1)N
Rotational constants A, B, C (GHz): 6.1705, 0.74629, 0.67403
Dipole moment mu (Debye): 1.6019
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.1605
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1687.1807
Zero-point vibrational energy (Hartree): 0.171976
Internal energy at 0 K (Hartree): -399.352352
Internal energy at 298.15 K (Hartree): -399.342523
Enthalpy at 298.15 K (Hartree): -399.341579
Free energy at 298.15 K (Hartree): -399.387231
Heat capacity at 298.15 K (cal/mol K): 36.262
Atomization energy at 0 K (kcal/mol): -1893.278739206
Atomization energy at 298.15 K (kcal/mol): -1904.8857731791
Atomization enthalpy at 298.15 K (kcal/mol): -1916.147677202
Atomization free energy at 298.15 K (kcal/mol): -1758.556949469