Molecule SMILES: N=C1OC=CN=C1C#C
Rotational constants A, B, C (GHz): 3.16237, 1.55174, 1.04095
Dipole moment mu (Debye): 2.219
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.1462
Electronic spatial extent r2 (Bohr^2): 1053.5623
Zero-point vibrational energy (Hartree): 0.089208
Internal energy at 0 K (Hartree): -415.58824
Internal energy at 298.15 K (Hartree): -415.580844
Enthalpy at 298.15 K (Hartree): -415.5799
Free energy at 298.15 K (Hartree): -415.620356
Heat capacity at 298.15 K (cal/mol K): 27.821
Atomization energy at 0 K (kcal/mol): -1427.090380435
Atomization energy at 298.15 K (kcal/mol): -1434.004274597
Atomization enthalpy at 298.15 K (kcal/mol): -1441.115206585
Atomization free energy at 298.15 K (kcal/mol): -1337.48523278