Molecule SMILES: C#CC#CCNC=O
Rotational constants A, B, C (GHz): 9.23973, 0.68308, 0.67919
Dipole moment mu (Debye): 3.2393
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1568.1846
Zero-point vibrational energy (Hartree): 0.093698
Internal energy at 0 K (Hartree): -361.428938
Internal energy at 298.15 K (Hartree): -361.420424
Enthalpy at 298.15 K (Hartree): -361.419479
Free energy at 298.15 K (Hartree): -361.463186
Heat capacity at 298.15 K (cal/mol K): 29.148
Atomization energy at 0 K (kcal/mol): -1379.579164009
Atomization energy at 298.15 K (kcal/mol): -1385.791503109
Atomization enthalpy at 298.15 K (kcal/mol): -1392.902435097
Atomization free energy at 298.15 K (kcal/mol): -1294.06160998