Molecule SMILES: CNC(=NC)C(=O)CO
Rotational constants A, B, C (GHz): 2.19048, 1.20586, 0.78915
Dipole moment mu (Debye): 4.5273
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1439.0625
Zero-point vibrational energy (Hartree): 0.156359
Internal energy at 0 K (Hartree): -456.351267
Internal energy at 298.15 K (Hartree): -456.3404
Enthalpy at 298.15 K (Hartree): -456.339456
Free energy at 298.15 K (Hartree): -456.388234
Heat capacity at 298.15 K (cal/mol K): 37.294
Atomization energy at 0 K (kcal/mol): -1768.192977673
Atomization energy at 298.15 K (kcal/mol): -1778.259477051
Atomization enthalpy at 298.15 K (kcal/mol): -1788.928385069
Atomization free energy at 298.15 K (kcal/mol): -1641.262967189