Molecule SMILES: CNC(=NC)C=O
Rotational constants A, B, C (GHz): 4.2351, 2.01471, 1.39069
Dipole moment mu (Debye): 2.9385
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 856.4745
Zero-point vibrational energy (Hartree): 0.122752
Internal energy at 0 K (Hartree): -341.835557
Internal energy at 298.15 K (Hartree): -341.827042
Enthalpy at 298.15 K (Hartree): -341.826098
Free energy at 298.15 K (Hartree): -341.868534
Heat capacity at 298.15 K (cal/mol K): 28.565
Atomization energy at 0 K (kcal/mol): -1389.294885856
Atomization energy at 298.15 K (kcal/mol): -1397.282447917
Atomization enthalpy at 298.15 K (kcal/mol): -1405.580626933
Atomization free energy at 298.15 K (kcal/mol): -1291.742336716