Molecule SMILES: CCN1CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.22887, 1.26562, 0.86097
Dipole moment mu (Debye): 2.702
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1348.5942
Zero-point vibrational energy (Hartree): 0.144376
Internal energy at 0 K (Hartree): -401.902031
Internal energy at 298.15 K (Hartree): -401.892612
Enthalpy at 298.15 K (Hartree): -401.891668
Free energy at 298.15 K (Hartree): -401.936657
Heat capacity at 298.15 K (cal/mol K): 34.257
Atomization energy at 0 K (kcal/mol): -1771.91598857
Atomization energy at 298.15 K (kcal/mol): -1782.003823254
Atomization enthalpy at 298.15 K (kcal/mol): -1792.079735267
Atomization free energy at 298.15 K (kcal/mol): -1650.766590994