Molecule SMILES: CCNc1ccc([nH]1)N
Rotational constants A, B, C (GHz): 4.49466, 0.80842, 0.72035
Dipole moment mu (Debye): 0.5708
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1620.7024
Zero-point vibrational energy (Hartree): 0.172252
Internal energy at 0 K (Hartree): -399.353276
Internal energy at 298.15 K (Hartree): -399.343542
Enthalpy at 298.15 K (Hartree): -399.342597
Free energy at 298.15 K (Hartree): -399.388737
Heat capacity at 298.15 K (cal/mol K): 35.63
Atomization energy at 0 K (kcal/mol): -1893.858557522
Atomization energy at 298.15 K (kcal/mol): -1905.5252048501
Atomization enthalpy at 298.15 K (kcal/mol): -1916.786481364
Atomization free energy at 298.15 K (kcal/mol): -1759.501978023