Molecule SMILES: NC1=NC(CC1O)C#N
Rotational constants A, B, C (GHz): 3.00431, 1.21799, 1.0054
Dipole moment mu (Debye): 5.5174
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1170.2421
Zero-point vibrational energy (Hartree): 0.125787
Internal energy at 0 K (Hartree): -434.096706
Internal energy at 298.15 K (Hartree): -434.088273
Enthalpy at 298.15 K (Hartree): -434.087329
Free energy at 298.15 K (Hartree): -434.129879
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -1596.867960457
Atomization energy at 298.15 K (kcal/mol): -1605.796158509
Atomization enthalpy at 298.15 K (kcal/mol): -1614.686078512
Atomization free energy at 298.15 K (kcal/mol): -1487.561540238