Molecule SMILES: CC1OC(N)=NC1C#C
Rotational constants A, B, C (GHz): 2.61952, 1.40475, 1.0551
Dipole moment mu (Debye): 2.0782
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1156.9962
Zero-point vibrational energy (Hartree): 0.135695
Internal energy at 0 K (Hartree): -418.000065
Internal energy at 298.15 K (Hartree): -417.991221
Enthalpy at 298.15 K (Hartree): -417.990276
Free energy at 298.15 K (Hartree): -418.033625
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1684.829034532
Atomization energy at 298.15 K (kcal/mol): -1694.388506638
Atomization enthalpy at 298.15 K (kcal/mol): -1703.870795137
Atomization free energy at 298.15 K (kcal/mol): -1569.388086329