Molecule SMILES: CC1=CC(NC1=O)C#C
Rotational constants A, B, C (GHz): 3.16867, 1.18618, 0.96136
Dipole moment mu (Debye): 3.3385
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1223.5794
Zero-point vibrational energy (Hartree): 0.123252
Internal energy at 0 K (Hartree): -400.766105
Internal energy at 298.15 K (Hartree): -400.757282
Enthalpy at 298.15 K (Hartree): -400.756338
Free energy at 298.15 K (Hartree): -400.799924
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1686.96382015
Atomization energy at 298.15 K (kcal/mol): -1695.64854471
Atomization enthalpy at 298.15 K (kcal/mol): -1704.5384647131
Atomization free energy at 298.15 K (kcal/mol): -1578.678984583