Molecule SMILES: CC#CC(=O)NC
Rotational constants A, B, C (GHz): 7.91069, 1.19122, 1.04896
Dipole moment mu (Debye): 3.9779
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1103.556
Zero-point vibrational energy (Hartree): 0.111591
Internal energy at 0 K (Hartree): -324.584824
Internal energy at 298.15 K (Hartree): -324.576046
Enthalpy at 298.15 K (Hartree): -324.575102
Free energy at 298.15 K (Hartree): -324.620157
Heat capacity at 298.15 K (cal/mol K): 28.038
Atomization energy at 0 K (kcal/mol): -1380.904463017
Atomization energy at 298.15 K (kcal/mol): -1387.839064976
Atomization enthalpy at 298.15 K (kcal/mol): -1395.544247987
Atomization free energy at 298.15 K (kcal/mol): -1291.823912886