Molecule SMILES: CN=C1NC(O)=NC=N1
Rotational constants A, B, C (GHz): 4.00927, 1.18843, 0.92191
Dipole moment mu (Debye): 2.783
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1207.204
Zero-point vibrational energy (Hartree): 0.114895
Internal energy at 0 K (Hartree): -450.182429
Internal energy at 298.15 K (Hartree): -450.174543
Enthalpy at 298.15 K (Hartree): -450.173599
Free energy at 298.15 K (Hartree): -450.215279
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1502.05574312
Atomization energy at 298.15 K (kcal/mol): -1510.438008342
Atomization enthalpy at 298.15 K (kcal/mol): -1518.73493234
Atomization free energy at 298.15 K (kcal/mol): -1398.924011461