Molecule SMILES: C#CC1=CC(=O)NC1
Rotational constants A, B, C (GHz): 6.43302, 1.30226, 1.09041
Dipole moment mu (Debye): 4.132
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1001.2701
Zero-point vibrational energy (Hartree): 0.09565
Internal energy at 0 K (Hartree): -361.481296
Internal energy at 298.15 K (Hartree): -361.47407
Enthalpy at 298.15 K (Hartree): -361.473125
Free energy at 298.15 K (Hartree): -361.512925
Heat capacity at 298.15 K (cal/mol K): 26.454
Atomization energy at 0 K (kcal/mol): -1412.434280231
Atomization energy at 298.15 K (kcal/mol): -1419.454850923
Atomization enthalpy at 298.15 K (kcal/mol): -1426.565782911
Atomization free energy at 298.15 K (kcal/mol): -1325.273280131