Molecule SMILES: C#CCCC(=O)N
Rotational constants A, B, C (GHz): 8.63684, 1.19501, 1.06428
Dipole moment mu (Debye): 3.5015
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1032.2971
Zero-point vibrational energy (Hartree): 0.11116
Internal energy at 0 K (Hartree): -324.582445
Internal energy at 298.15 K (Hartree): -324.573988
Enthalpy at 298.15 K (Hartree): -324.573044
Free energy at 298.15 K (Hartree): -324.617047
Heat capacity at 298.15 K (cal/mol K): 28.596
Atomization energy at 0 K (kcal/mol): -1379.411619106
Atomization energy at 298.15 K (kcal/mol): -1386.547651454
Atomization enthalpy at 298.15 K (kcal/mol): -1394.252834465
Atomization free energy at 298.15 K (kcal/mol): -1289.872359896