Molecule SMILES: CN1C(C#C)C(O)C1=N
Rotational constants A, B, C (GHz): 2.05273, 1.68434, 1.10258
Dipole moment mu (Debye): 3.7056
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1125.8546
Zero-point vibrational energy (Hartree): 0.133783
Internal energy at 0 K (Hartree): -417.955322
Internal energy at 298.15 K (Hartree): -417.945656
Enthalpy at 298.15 K (Hartree): -417.944712
Free energy at 298.15 K (Hartree): -417.990169
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -1656.7523993451
Atomization energy at 298.15 K (kcal/mol): -1665.796059053
Atomization enthalpy at 298.15 K (kcal/mol): -1675.278975061
Atomization free energy at 298.15 K (kcal/mol): -1542.119055225