Molecule SMILES: CC1=NOC(N)=NC1=N
Rotational constants A, B, C (GHz): 3.24351, 1.45293, 1.00998
Dipole moment mu (Debye): 3.1369
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1117.3441
Zero-point vibrational energy (Hartree): 0.11302
Internal energy at 0 K (Hartree): -450.132796
Internal energy at 298.15 K (Hartree): -450.124574
Enthalpy at 298.15 K (Hartree): -450.12363
Free energy at 298.15 K (Hartree): -450.165556
Heat capacity at 298.15 K (cal/mol K): 30.755
Atomization energy at 0 K (kcal/mol): -1470.910588923
Atomization energy at 298.15 K (kcal/mol): -1479.082011121
Atomization enthalpy at 298.15 K (kcal/mol): -1487.378935119
Atomization free energy at 298.15 K (kcal/mol): -1367.722381454