Molecule SMILES: C#CC1=CCNC1=O
Rotational constants A, B, C (GHz): 3.82605, 1.83887, 1.25166
Dipole moment mu (Debye): 4.1605
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 901.6501
Zero-point vibrational energy (Hartree): 0.095607
Internal energy at 0 K (Hartree): -361.479503
Internal energy at 298.15 K (Hartree): -361.472306
Enthalpy at 298.15 K (Hartree): -361.471361
Free energy at 298.15 K (Hartree): -361.511031
Heat capacity at 298.15 K (cal/mol K): 26.483
Atomization energy at 0 K (kcal/mol): -1411.309156594
Atomization energy at 298.15 K (kcal/mol): -1418.347925047
Atomization enthalpy at 298.15 K (kcal/mol): -1425.458857035
Atomization free energy at 298.15 K (kcal/mol): -1324.084778085