Molecule SMILES: CCC#CCC(=O)N
Rotational constants A, B, C (GHz): 5.5713, 0.80962, 0.72747
Dipole moment mu (Debye): 3.1693
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1551.4232
Zero-point vibrational energy (Hartree): 0.139901
Internal energy at 0 K (Hartree): -363.876143
Internal energy at 298.15 K (Hartree): -363.86615
Enthalpy at 298.15 K (Hartree): -363.865205
Free energy at 298.15 K (Hartree): -363.914812
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1659.5190865261
Atomization energy at 298.15 K (kcal/mol): -1668.3575507911
Atomization enthalpy at 298.15 K (kcal/mol): -1677.840466799
Atomization free energy at 298.15 K (kcal/mol): -1550.0338262421