Molecule SMILES: CC1=CC(C#C)C(=O)N1
Rotational constants A, B, C (GHz): 2.74013, 1.31548, 0.96176
Dipole moment mu (Debye): 3.9462
Isotropic polarizability alpha (Bohr^3): 78.0
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1213.8969
Zero-point vibrational energy (Hartree): 0.12284
Internal energy at 0 K (Hartree): -400.764407
Internal energy at 298.15 K (Hartree): -400.755634
Enthalpy at 298.15 K (Hartree): -400.75469
Free energy at 298.15 K (Hartree): -400.797953
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1685.8983098681
Atomization energy at 298.15 K (kcal/mol): -1694.6144098781
Atomization enthalpy at 298.15 K (kcal/mol): -1703.504329881
Atomization free energy at 298.15 K (kcal/mol): -1577.4421643441