Molecule SMILES: C#CC(=O)N1CCC1=O
Rotational constants A, B, C (GHz): 2.65528, 1.49816, 0.96955
Dipole moment mu (Debye): 2.0147
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1134.359
Zero-point vibrational energy (Hartree): 0.099513
Internal energy at 0 K (Hartree): -436.695008
Internal energy at 298.15 K (Hartree): -436.686613
Enthalpy at 298.15 K (Hartree): -436.685669
Free energy at 298.15 K (Hartree): -436.728708
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1506.016579928
Atomization energy at 298.15 K (kcal/mol): -1513.1921453431
Atomization enthalpy at 298.15 K (kcal/mol): -1520.896073336
Atomization free energy at 298.15 K (kcal/mol): -1410.77200889