Molecule SMILES: N=C1C=COC(=N1)C#C
Rotational constants A, B, C (GHz): 3.63041, 1.30246, 0.95856
Dipole moment mu (Debye): 3.4634
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1132.264
Zero-point vibrational energy (Hartree): 0.089838
Internal energy at 0 K (Hartree): -415.596934
Internal energy at 298.15 K (Hartree): -415.589592
Enthalpy at 298.15 K (Hartree): -415.588647
Free energy at 298.15 K (Hartree): -415.628982
Heat capacity at 298.15 K (cal/mol K): 27.513
Atomization energy at 0 K (kcal/mol): -1432.545943681
Atomization energy at 298.15 K (kcal/mol): -1439.493723329
Atomization enthalpy at 298.15 K (kcal/mol): -1446.604027808
Atomization free energy at 298.15 K (kcal/mol): -1342.898125414