Molecule SMILES: CN1C(=N)ON=C1N
Rotational constants A, B, C (GHz): 3.47223, 2.21438, 1.36702
Dipole moment mu (Debye): 4.4641
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 847.8501
Zero-point vibrational energy (Hartree): 0.108159
Internal energy at 0 K (Hartree): -412.03586
Internal energy at 298.15 K (Hartree): -412.028211
Enthalpy at 298.15 K (Hartree): -412.027267
Free energy at 298.15 K (Hartree): -412.067924
Heat capacity at 298.15 K (cal/mol K): 27.565
Atomization energy at 0 K (kcal/mol): -1313.930427447
Atomization energy at 298.15 K (kcal/mol): -1321.572232049
Atomization enthalpy at 298.15 K (kcal/mol): -1329.276787551
Atomization free energy at 298.15 K (kcal/mol): -1219.432592119