Molecule SMILES: CN1C=NOC(=N)C1=N
Rotational constants A, B, C (GHz): 2.51078, 1.87893, 1.08193
Dipole moment mu (Debye): 2.9191
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1046.1304
Zero-point vibrational energy (Hartree): 0.113812
Internal energy at 0 K (Hartree): -450.107781
Internal energy at 298.15 K (Hartree): -450.099807
Enthalpy at 298.15 K (Hartree): -450.098863
Free energy at 298.15 K (Hartree): -450.14068
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1455.213451288
Atomization energy at 298.15 K (kcal/mol): -1463.540495718
Atomization enthalpy at 298.15 K (kcal/mol): -1471.837419716
Atomization free energy at 298.15 K (kcal/mol): -1352.11246757