Molecule SMILES: OC1C(OC1=N)C#C
Rotational constants A, B, C (GHz): 3.8287, 1.54049, 1.19585
Dipole moment mu (Debye): 1.6869
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 956.8018
Zero-point vibrational energy (Hartree): 0.093577
Internal energy at 0 K (Hartree): -398.548468
Internal energy at 298.15 K (Hartree): -398.540643
Enthalpy at 298.15 K (Hartree): -398.539699
Free energy at 298.15 K (Hartree): -398.580903
Heat capacity at 298.15 K (cal/mol K): 27.972
Atomization energy at 0 K (kcal/mol): -1317.9094620161
Atomization energy at 298.15 K (kcal/mol): -1324.553527308
Atomization enthalpy at 298.15 K (kcal/mol): -1331.665086805
Atomization free energy at 298.15 K (kcal/mol): -1230.998210498