Molecule SMILES: CN1C(C#N)C(O)C1=N
Rotational constants A, B, C (GHz): 2.05521, 1.70213, 1.10516
Dipole moment mu (Debye): 3.7624
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1102.5759
Zero-point vibrational energy (Hartree): 0.12329
Internal energy at 0 K (Hartree): -434.060681
Internal energy at 298.15 K (Hartree): -434.051295
Enthalpy at 298.15 K (Hartree): -434.05035
Free energy at 298.15 K (Hartree): -434.095467
Heat capacity at 298.15 K (cal/mol K): 32.49
Atomization energy at 0 K (kcal/mol): -1574.261948732
Atomization energy at 298.15 K (kcal/mol): -1582.592130707
Atomization enthalpy at 298.15 K (kcal/mol): -1591.481423201
Atomization free energy at 298.15 K (kcal/mol): -1465.96770053