Molecule SMILES: OC1C(NCC1=O)C#C
Rotational constants A, B, C (GHz): 3.00346, 1.29591, 0.94599
Dipole moment mu (Debye): 2.0334
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1179.5652
Zero-point vibrational energy (Hartree): 0.123146
Internal energy at 0 K (Hartree): -437.85593
Internal energy at 298.15 K (Hartree): -437.847359
Enthalpy at 298.15 K (Hartree): -437.846415
Free energy at 298.15 K (Hartree): -437.889279
Heat capacity at 298.15 K (cal/mol K): 32.05
Atomization energy at 0 K (kcal/mol): -1606.653963312
Atomization energy at 298.15 K (kcal/mol): -1615.496192631
Atomization enthalpy at 298.15 K (kcal/mol): -1624.386112634
Atomization free energy at 298.15 K (kcal/mol): -1497.818174843