Molecule SMILES: CC(=O)NCCC#C
Rotational constants A, B, C (GHz): 6.80655, 0.85383, 0.80857
Dipole moment mu (Debye): 3.6243
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1404.2788
Zero-point vibrational energy (Hartree): 0.13964
Internal energy at 0 K (Hartree): -363.868019
Internal energy at 298.15 K (Hartree): -363.858301
Enthalpy at 298.15 K (Hartree): -363.857356
Free energy at 298.15 K (Hartree): -363.904478
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -1654.42120341
Atomization energy at 298.15 K (kcal/mol): -1663.43223265
Atomization enthalpy at 298.15 K (kcal/mol): -1672.915148658
Atomization free energy at 298.15 K (kcal/mol): -1543.549148236