Molecule SMILES: N=C1OC2C(O1)C2C#C
Rotational constants A, B, C (GHz): 2.65592, 1.69764, 1.36131
Dipole moment mu (Debye): 3.8123
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 951.4454
Zero-point vibrational energy (Hartree): 0.100496
Internal energy at 0 K (Hartree): -436.641052
Internal energy at 298.15 K (Hartree): -436.63374
Enthalpy at 298.15 K (Hartree): -436.632796
Free energy at 298.15 K (Hartree): -436.673079
Heat capacity at 298.15 K (cal/mol K): 27.962
Atomization energy at 0 K (kcal/mol): -1472.158704324
Atomization energy at 298.15 K (kcal/mol): -1480.013861986
Atomization enthalpy at 298.15 K (kcal/mol): -1487.717789979
Atomization free energy at 298.15 K (kcal/mol): -1375.864310729