Molecule SMILES: CNC1=CN=NNC1=N
Rotational constants A, B, C (GHz): 2.76396, 1.51575, 0.98498
Dipole moment mu (Debye): 2.8667
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1147.4534
Zero-point vibrational energy (Hartree): 0.126262
Internal energy at 0 K (Hartree): -430.23377
Internal energy at 298.15 K (Hartree): -430.225543
Enthalpy at 298.15 K (Hartree): -430.224599
Free energy at 298.15 K (Hartree): -430.266838
Heat capacity at 298.15 K (cal/mol K): 30.36
Atomization energy at 0 K (kcal/mol): -1522.001744194
Atomization energy at 298.15 K (kcal/mol): -1531.058581591
Atomization enthalpy at 298.15 K (kcal/mol): -1539.948501594
Atomization free energy at 298.15 K (kcal/mol): -1412.269245364