Molecule SMILES: C#CC#CCCNC=O
Rotational constants A, B, C (GHz): 6.62761, 0.51174, 0.49555
Dipole moment mu (Debye): 3.7227
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 2106.914
Zero-point vibrational energy (Hartree): 0.122215
Internal energy at 0 K (Hartree): -400.721831
Internal energy at 298.15 K (Hartree): -400.711944
Enthalpy at 298.15 K (Hartree): -400.711
Free energy at 298.15 K (Hartree): -400.75808
Heat capacity at 298.15 K (cal/mol K): 34.173
Atomization energy at 0 K (kcal/mol): -1659.181486684
Atomization energy at 298.15 K (kcal/mol): -1667.198541668
Atomization enthalpy at 298.15 K (kcal/mol): -1676.088461671
Atomization free energy at 298.15 K (kcal/mol): -1552.421497987