Molecule SMILES: CC(=O)NCC#C
Rotational constants A, B, C (GHz): 6.76311, 1.32975, 1.21223
Dipole moment mu (Debye): 3.261
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 969.3488
Zero-point vibrational energy (Hartree): 0.111145
Internal energy at 0 K (Hartree): -324.575799
Internal energy at 298.15 K (Hartree): -324.567467
Enthalpy at 298.15 K (Hartree): -324.566522
Free energy at 298.15 K (Hartree): -324.610119
Heat capacity at 298.15 K (cal/mol K): 28.05
Atomization energy at 0 K (kcal/mol): -1375.241194292
Atomization energy at 298.15 K (kcal/mol): -1382.455665265
Atomization enthalpy at 298.15 K (kcal/mol): -1390.160220767
Atomization free energy at 298.15 K (kcal/mol): -1285.524977544