Molecule SMILES: CN=C1NC=NNC1=N
Rotational constants A, B, C (GHz): 2.67823, 1.57909, 0.99965
Dipole moment mu (Debye): 3.8054
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1136.9119
Zero-point vibrational energy (Hartree): 0.126089
Internal energy at 0 K (Hartree): -430.242626
Internal energy at 298.15 K (Hartree): -430.234322
Enthalpy at 298.15 K (Hartree): -430.233378
Free energy at 298.15 K (Hartree): -430.275747
Heat capacity at 298.15 K (cal/mol K): 30.674
Atomization energy at 0 K (kcal/mol): -1527.558963898
Atomization energy at 298.15 K (kcal/mol): -1536.567483102
Atomization enthalpy at 298.15 K (kcal/mol): -1545.457403105
Atomization free energy at 298.15 K (kcal/mol): -1417.859723045