Molecule SMILES: N=C1OC=C(N=C1)C#C
Rotational constants A, B, C (GHz): 5.75605, 1.06552, 0.89908
Dipole moment mu (Debye): 2.3937
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.152
Electronic spatial extent r2 (Bohr^2): 1195.894
Zero-point vibrational energy (Hartree): 0.089184
Internal energy at 0 K (Hartree): -415.590216
Internal energy at 298.15 K (Hartree): -415.582797
Enthalpy at 298.15 K (Hartree): -415.581853
Free energy at 298.15 K (Hartree): -415.62231
Heat capacity at 298.15 K (cal/mol K): 27.948
Atomization energy at 0 K (kcal/mol): -1428.330338219
Atomization energy at 298.15 K (kcal/mol): -1435.229799674
Atomization enthalpy at 298.15 K (kcal/mol): -1442.340731662
Atomization free energy at 298.15 K (kcal/mol): -1338.711385366