Molecule SMILES: CC1(CNC(=O)C1)C#C
Rotational constants A, B, C (GHz): 3.30584, 1.10166, 1.07146
Dipole moment mu (Debye): 3.3881
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1197.521
Zero-point vibrational energy (Hartree): 0.147178
Internal energy at 0 K (Hartree): -401.966783
Internal energy at 298.15 K (Hartree): -401.957926
Enthalpy at 298.15 K (Hartree): -401.956982
Free energy at 298.15 K (Hartree): -402.000092
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1812.548451338
Atomization energy at 298.15 K (kcal/mol): -1822.98894608
Atomization enthalpy at 298.15 K (kcal/mol): -1833.064858093
Atomization free energy at 298.15 K (kcal/mol): -1690.572624409