Molecule SMILES: CCNc1cn[nH]c1N
Rotational constants A, B, C (GHz): 3.17743, 1.02604, 0.81392
Dipole moment mu (Debye): 2.5384
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1426.7604
Zero-point vibrational energy (Hartree): 0.161377
Internal energy at 0 K (Hartree): -415.394617
Internal energy at 298.15 K (Hartree): -415.385285
Enthalpy at 298.15 K (Hartree): -415.38434
Free energy at 298.15 K (Hartree): -415.4296
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -1771.196235747
Atomization energy at 298.15 K (kcal/mol): -1782.22596144
Atomization enthalpy at 298.15 K (kcal/mol): -1792.894241949
Atomization free energy at 298.15 K (kcal/mol): -1642.917080913