Molecule SMILES: C#CCCCC(=O)N
Rotational constants A, B, C (GHz): 6.94266, 0.75225, 0.69621
Dipole moment mu (Debye): 3.8804
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1548.9588
Zero-point vibrational energy (Hartree): 0.13971
Internal energy at 0 K (Hartree): -363.869829
Internal energy at 298.15 K (Hartree): -363.860112
Enthalpy at 298.15 K (Hartree): -363.859168
Free energy at 298.15 K (Hartree): -363.905876
Heat capacity at 298.15 K (cal/mol K): 33.406
Atomization energy at 0 K (kcal/mol): -1655.5569947
Atomization energy at 298.15 K (kcal/mol): -1664.568651449
Atomization enthalpy at 298.15 K (kcal/mol): -1674.052194966
Atomization free energy at 298.15 K (kcal/mol): -1544.426405818