Molecule SMILES: C#CC(=O)N1CCCC1
Rotational constants A, B, C (GHz): 3.21118, 1.19716, 0.90009
Dipole moment mu (Debye): 4.1733
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1272.0895
Zero-point vibrational energy (Hartree): 0.148234
Internal energy at 0 K (Hartree): -401.955589
Internal energy at 298.15 K (Hartree): -401.946848
Enthalpy at 298.15 K (Hartree): -401.945904
Free energy at 298.15 K (Hartree): -401.989628
Heat capacity at 298.15 K (cal/mol K): 31.942
Atomization energy at 0 K (kcal/mol): -1805.524115592
Atomization energy at 298.15 K (kcal/mol): -1816.037401378
Atomization enthalpy at 298.15 K (kcal/mol): -1826.113313391
Atomization free energy at 298.15 K (kcal/mol): -1684.006370233