Molecule SMILES: CNC1=NC(=N)C=CO1
Rotational constants A, B, C (GHz): 3.8532, 1.21413, 0.92958
Dipole moment mu (Debye): 5.2494
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1218.6818
Zero-point vibrational energy (Hartree): 0.126148
Internal energy at 0 K (Hartree): -434.103858
Internal energy at 298.15 K (Hartree): -434.095528
Enthalpy at 298.15 K (Hartree): -434.094584
Free energy at 298.15 K (Hartree): -434.137437
Heat capacity at 298.15 K (cal/mol K): 30.042
Atomization energy at 0 K (kcal/mol): -1601.355904825
Atomization energy at 298.15 K (kcal/mol): -1610.348736304
Atomization enthalpy at 298.15 K (kcal/mol): -1619.238656307
Atomization free energy at 298.15 K (kcal/mol): -1492.30425326