Molecule SMILES: CC1=CC(=O)NC1C#C
Rotational constants A, B, C (GHz): 2.51576, 1.40531, 0.99093
Dipole moment mu (Debye): 4.2884
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1178.0648
Zero-point vibrational energy (Hartree): 0.123333
Internal energy at 0 K (Hartree): -400.76579
Internal energy at 298.15 K (Hartree): -400.757094
Enthalpy at 298.15 K (Hartree): -400.75615
Free energy at 298.15 K (Hartree): -400.799233
Heat capacity at 298.15 K (cal/mol K): 32.177
Atomization energy at 0 K (kcal/mol): -1686.766154815
Atomization energy at 298.15 K (kcal/mol): -1695.530573018
Atomization enthalpy at 298.15 K (kcal/mol): -1704.420493021
Atomization free energy at 298.15 K (kcal/mol): -1578.2453758641