Molecule SMILES: CCNc1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 4.97863, 0.8073, 0.70235
Dipole moment mu (Debye): 3.278
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1608.7314
Zero-point vibrational energy (Hartree): 0.160923
Internal energy at 0 K (Hartree): -415.404208
Internal energy at 298.15 K (Hartree): -415.394686
Enthalpy at 298.15 K (Hartree): -415.393742
Free energy at 298.15 K (Hartree): -415.438757
Heat capacity at 298.15 K (cal/mol K): 34.98
Atomization energy at 0 K (kcal/mol): -1777.214674566
Atomization energy at 298.15 K (kcal/mol): -1788.125173549
Atomization enthalpy at 298.15 K (kcal/mol): -1798.794081567
Atomization free energy at 298.15 K (kcal/mol): -1648.6631808261