Molecule SMILES: CN1N=CC(=N)C(N)=N1
Rotational constants A, B, C (GHz): 3.24792, 1.46238, 1.01501
Dipole moment mu (Debye): 1.7097
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1126.9456
Zero-point vibrational energy (Hartree): 0.125978
Internal energy at 0 K (Hartree): -430.241492
Internal energy at 298.15 K (Hartree): -430.233099
Enthalpy at 298.15 K (Hartree): -430.232155
Free energy at 298.15 K (Hartree): -430.274634
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1526.847368692
Atomization energy at 298.15 K (kcal/mol): -1535.800039595
Atomization enthalpy at 298.15 K (kcal/mol): -1544.689959598
Atomization free energy at 298.15 K (kcal/mol): -1417.161305528