Molecule SMILES: CC(=O)NC1CC1C#C
Rotational constants A, B, C (GHz): 2.93281, 1.00686, 0.79453
Dipole moment mu (Debye): 2.9503
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1431.289
Zero-point vibrational energy (Hartree): 0.145091
Internal energy at 0 K (Hartree): -401.937268
Internal energy at 298.15 K (Hartree): -401.927372
Enthalpy at 298.15 K (Hartree): -401.926428
Free energy at 298.15 K (Hartree): -401.973737
Heat capacity at 298.15 K (cal/mol K): 35.275
Atomization energy at 0 K (kcal/mol): -1794.027523203
Atomization energy at 298.15 K (kcal/mol): -1803.816036094
Atomization enthalpy at 298.15 K (kcal/mol): -1813.891948107
Atomization free energy at 298.15 K (kcal/mol): -1674.0346247141