Molecule SMILES: CC(=N)Nc1c[nH]cn1
Rotational constants A, B, C (GHz): 4.64394, 0.99446, 0.82328
Dipole moment mu (Debye): 5.0059
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1340.3667
Zero-point vibrational energy (Hartree): 0.138461
Internal energy at 0 K (Hartree): -414.233517
Internal energy at 298.15 K (Hartree): -414.225231
Enthalpy at 298.15 K (Hartree): -414.224287
Free energy at 298.15 K (Hartree): -414.267152
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -1670.447155761
Atomization energy at 298.15 K (kcal/mol): -1680.35615038
Atomization enthalpy at 298.15 K (kcal/mol): -1689.839066388
Atomization free energy at 298.15 K (kcal/mol): -1554.693080567