Molecule SMILES: CN1N=C(O)NC1=N
Rotational constants A, B, C (GHz): 3.9768, 1.84273, 1.26935
Dipole moment mu (Debye): 2.8419
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 900.294
Zero-point vibrational energy (Hartree): 0.107871
Internal energy at 0 K (Hartree): -412.052776
Internal energy at 298.15 K (Hartree): -412.044836
Enthalpy at 298.15 K (Hartree): -412.043892
Free energy at 298.15 K (Hartree): -412.085696
Heat capacity at 298.15 K (cal/mol K): 28.174
Atomization energy at 0 K (kcal/mol): -1324.545369691
Atomization energy at 298.15 K (kcal/mol): -1332.004569174
Atomization enthalpy at 298.15 K (kcal/mol): -1339.709124676
Atomization free energy at 298.15 K (kcal/mol): -1230.584682067