Molecule SMILES: C#CC#CC(=O)N1CC1
Rotational constants A, B, C (GHz): 4.32209, 0.77073, 0.66749
Dipole moment mu (Debye): 3.4556
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1593.4991
Zero-point vibrational energy (Hartree): 0.098845
Internal energy at 0 K (Hartree): -399.482956
Internal energy at 298.15 K (Hartree): -399.474143
Enthalpy at 298.15 K (Hartree): -399.473199
Free energy at 298.15 K (Hartree): -399.517398
Heat capacity at 298.15 K (cal/mol K): 31.005
Atomization energy at 0 K (kcal/mol): -1509.6278942231
Atomization energy at 298.15 K (kcal/mol): -1516.5417883851
Atomization enthalpy at 298.15 K (kcal/mol): -1524.245716378
Atomization free energy at 298.15 K (kcal/mol): -1415.104958535