Molecule SMILES: CC1=CNN=NC1=N
Rotational constants A, B, C (GHz): 3.38138, 2.32033, 1.38769
Dipole moment mu (Debye): 4.8602
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 840.3487
Zero-point vibrational energy (Hartree): 0.108768
Internal energy at 0 K (Hartree): -374.884952
Internal energy at 298.15 K (Hartree): -374.87797
Enthalpy at 298.15 K (Hartree): -374.877026
Free energy at 298.15 K (Hartree): -374.916152
Heat capacity at 298.15 K (cal/mol K): 26.031
Atomization energy at 0 K (kcal/mol): -1355.910152038
Atomization energy at 298.15 K (kcal/mol): -1363.971132652
Atomization enthalpy at 298.15 K (kcal/mol): -1371.675688154
Atomization free energy at 298.15 K (kcal/mol): -1261.1261726061