Molecule SMILES: C#CC(=O)N1CCN=C1
Rotational constants A, B, C (GHz): 3.43956, 1.24498, 0.92458
Dipole moment mu (Debye): 1.2092
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1192.5162
Zero-point vibrational energy (Hartree): 0.112984
Internal energy at 0 K (Hartree): -416.810436
Internal energy at 298.15 K (Hartree): -416.802197
Enthalpy at 298.15 K (Hartree): -416.801253
Free energy at 298.15 K (Hartree): -416.84399
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1566.177750285
Atomization energy at 298.15 K (kcal/mol): -1574.339759848
Atomization enthalpy at 298.15 K (kcal/mol): -1582.636683846
Atomization free energy at 298.15 K (kcal/mol): -1464.1039988