Molecule SMILES: CN=C1NC(=N)ON=N1
Rotational constants A, B, C (GHz): 3.97316, 1.20579, 0.93035
Dipole moment mu (Debye): 1.5319
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1189.2612
Zero-point vibrational energy (Hartree): 0.09967
Internal energy at 0 K (Hartree): -466.142189
Internal energy at 298.15 K (Hartree): -466.133844
Enthalpy at 298.15 K (Hartree): -466.132899
Free energy at 298.15 K (Hartree): -466.175862
Heat capacity at 298.15 K (cal/mol K): 29.692
Atomization energy at 0 K (kcal/mol): -1328.200609616
Atomization energy at 298.15 K (kcal/mol): -1335.405667954
Atomization enthalpy at 298.15 K (kcal/mol): -1343.108968438
Atomization free energy at 298.15 K (kcal/mol): -1231.962691831