Molecule SMILES: CCNc1cc([nH]n1)N
Rotational constants A, B, C (GHz): 4.98352, 0.80714, 0.70645
Dipole moment mu (Debye): 2.3662
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.18
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1606.4979
Zero-point vibrational energy (Hartree): 0.160859
Internal energy at 0 K (Hartree): -415.403498
Internal energy at 298.15 K (Hartree): -415.393896
Enthalpy at 298.15 K (Hartree): -415.392952
Free energy at 298.15 K (Hartree): -415.438416
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -1776.769143176
Atomization energy at 298.15 K (kcal/mol): -1787.629441439
Atomization enthalpy at 298.15 K (kcal/mol): -1798.298349457
Atomization free energy at 298.15 K (kcal/mol): -1648.449200257