Molecule SMILES: OC1C=C(NC1=O)C#C
Rotational constants A, B, C (GHz): 3.77999, 1.11636, 0.89056
Dipole moment mu (Debye): 2.9821
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1220.4922
Zero-point vibrational energy (Hartree): 0.099822
Internal energy at 0 K (Hartree): -436.688055
Internal energy at 298.15 K (Hartree): -436.679802
Enthalpy at 298.15 K (Hartree): -436.678858
Free energy at 298.15 K (Hartree): -436.720959
Heat capacity at 298.15 K (cal/mol K): 30.769
Atomization energy at 0 K (kcal/mol): -1501.6535098511
Atomization energy at 298.15 K (kcal/mol): -1508.918181544
Atomization enthalpy at 298.15 K (kcal/mol): -1516.622109537
Atomization free energy at 298.15 K (kcal/mol): -1405.909441649