Molecule SMILES: CCNCc1nc[nH]n1
Rotational constants A, B, C (GHz): 3.76602, 0.88432, 0.81623
Dipole moment mu (Debye): 3.3784
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1472.5097
Zero-point vibrational energy (Hartree): 0.161771
Internal energy at 0 K (Hartree): -415.405156
Internal energy at 298.15 K (Hartree): -415.396214
Enthalpy at 298.15 K (Hartree): -415.39527
Free energy at 298.15 K (Hartree): -415.44059
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1777.809553098
Atomization energy at 298.15 K (kcal/mol): -1789.084007301
Atomization enthalpy at 298.15 K (kcal/mol): -1799.752915319
Atomization free energy at 298.15 K (kcal/mol): -1649.813404823