Molecule SMILES: CCNc1c([nH]cn1)N
Rotational constants A, B, C (GHz): 3.22246, 1.06983, 0.83623
Dipole moment mu (Debye): 2.3767
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1391.9208
Zero-point vibrational energy (Hartree): 0.161368
Internal energy at 0 K (Hartree): -415.415512
Internal energy at 298.15 K (Hartree): -415.406148
Enthalpy at 298.15 K (Hartree): -415.405204
Free energy at 298.15 K (Hartree): -415.450503
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -1784.308036302
Atomization energy at 298.15 K (kcal/mol): -1795.317681707
Atomization enthalpy at 298.15 K (kcal/mol): -1805.986589725
Atomization free energy at 298.15 K (kcal/mol): -1656.0339015401