Molecule SMILES: C#CCC1=CC(=O)NC1
Rotational constants A, B, C (GHz): 4.74665, 0.88429, 0.80773
Dipole moment mu (Debye): 4.1524
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1380.361
Zero-point vibrational energy (Hartree): 0.123844
Internal energy at 0 K (Hartree): -400.764162
Internal energy at 298.15 K (Hartree): -400.755545
Enthalpy at 298.15 K (Hartree): -400.754601
Free energy at 298.15 K (Hartree): -400.798268
Heat capacity at 298.15 K (cal/mol K): 31.409
Atomization energy at 0 K (kcal/mol): -1685.744570163
Atomization energy at 298.15 K (kcal/mol): -1694.558561577
Atomization enthalpy at 298.15 K (kcal/mol): -1703.44848158
Atomization free energy at 298.15 K (kcal/mol): -1577.639829679