Molecule SMILES: N=C1OC=C(O1)C#C
Rotational constants A, B, C (GHz): 6.80871, 1.41319, 1.17029
Dipole moment mu (Debye): 3.6122
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 928.1399
Zero-point vibrational energy (Hartree): 0.071482
Internal energy at 0 K (Hartree): -397.379616
Internal energy at 298.15 K (Hartree): -397.373048
Enthalpy at 298.15 K (Hartree): -397.372104
Free energy at 298.15 K (Hartree): -397.410385
Heat capacity at 298.15 K (cal/mol K): 24.437
Atomization energy at 0 K (kcal/mol): -1212.295932262
Atomization energy at 298.15 K (kcal/mol): -1217.951670879
Atomization enthalpy at 298.15 K (kcal/mol): -1223.877238366
Atomization free energy at 298.15 K (kcal/mol): -1137.710212522