Molecule SMILES: CN1N=CN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.65528, 1.29639, 0.96282
Dipole moment mu (Debye): 0.8658
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1152.4948
Zero-point vibrational energy (Hartree): 0.112927
Internal energy at 0 K (Hartree): -450.154064
Internal energy at 298.15 K (Hartree): -450.145552
Enthalpy at 298.15 K (Hartree): -450.144608
Free energy at 298.15 K (Hartree): -450.188768
Heat capacity at 298.15 K (cal/mol K): 29.48
Atomization energy at 0 K (kcal/mol): -1484.256450335
Atomization energy at 298.15 K (kcal/mol): -1492.245894923
Atomization enthalpy at 298.15 K (kcal/mol): -1500.542818921
Atomization free energy at 298.15 K (kcal/mol): -1382.288120362