Molecule SMILES: OC1C(=O)NC=C1C#C
Rotational constants A, B, C (GHz): 3.50284, 1.2577, 0.95407
Dipole moment mu (Debye): 2.7934
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1146.6507
Zero-point vibrational energy (Hartree): 0.099969
Internal energy at 0 K (Hartree): -436.690054
Internal energy at 298.15 K (Hartree): -436.681746
Enthalpy at 298.15 K (Hartree): -436.680802
Free energy at 298.15 K (Hartree): -436.723018
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1502.907900342
Atomization energy at 298.15 K (kcal/mol): -1510.13805904
Atomization enthalpy at 298.15 K (kcal/mol): -1517.8419870331
Atomization free energy at 298.15 K (kcal/mol): -1407.2014826801