Molecule SMILES: CN=c1[nH]nn[nH]1
Rotational constants A, B, C (GHz): 8.10639, 2.09056, 1.67954
Dipole moment mu (Debye): 1.2641
Isotropic polarizability alpha (Bohr^3): 53.72
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 696.8808
Zero-point vibrational energy (Hartree): 0.090664
Internal energy at 0 K (Hartree): -352.83693
Internal energy at 298.15 K (Hartree): -352.830084
Enthalpy at 298.15 K (Hartree): -352.829139
Free energy at 298.15 K (Hartree): -352.867944
Heat capacity at 298.15 K (cal/mol K): 23.081
Atomization energy at 0 K (kcal/mol): -1081.019794444
Atomization energy at 298.15 K (kcal/mol): -1087.387755776
Atomization enthalpy at 298.15 K (kcal/mol): -1093.906319268
Atomization free energy at 298.15 K (kcal/mol): -1001.62359071