Molecule SMILES: CN1N=CN=CC1=N
Rotational constants A, B, C (GHz): 3.51568, 2.41764, 1.44537
Dipole moment mu (Debye): 0.1078
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 813.0902
Zero-point vibrational energy (Hartree): 0.109425
Internal energy at 0 K (Hartree): -374.904515
Internal energy at 298.15 K (Hartree): -374.897752
Enthalpy at 298.15 K (Hartree): -374.896807
Free energy at 298.15 K (Hartree): -374.935502
Heat capacity at 298.15 K (cal/mol K): 24.988
Atomization energy at 0 K (kcal/mol): -1368.186110605
Atomization energy at 298.15 K (kcal/mol): -1376.38451569
Atomization enthalpy at 298.15 K (kcal/mol): -1384.088443683
Atomization free energy at 298.15 K (kcal/mol): -1273.268471756