Molecule SMILES: CCC#CC(=O)N
Rotational constants A, B, C (GHz): 7.67229, 1.09743, 0.97167
Dipole moment mu (Debye): 3.9461
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1161.1068
Zero-point vibrational energy (Hartree): 0.111834
Internal energy at 0 K (Hartree): -324.588418
Internal energy at 298.15 K (Hartree): -324.579753
Enthalpy at 298.15 K (Hartree): -324.578809
Free energy at 298.15 K (Hartree): -324.623838
Heat capacity at 298.15 K (cal/mol K): 28.356
Atomization energy at 0 K (kcal/mol): -1383.159730363
Atomization energy at 298.15 K (kcal/mol): -1390.165240839
Atomization enthalpy at 298.15 K (kcal/mol): -1397.87042385
Atomization free energy at 298.15 K (kcal/mol): -1294.133773515