Molecule SMILES: NC(=O)N1CCC1C#C
Rotational constants A, B, C (GHz): 2.32492, 1.50132, 1.03226
Dipole moment mu (Debye): 3.9854
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1163.458
Zero-point vibrational energy (Hartree): 0.135472
Internal energy at 0 K (Hartree): -417.992033
Internal energy at 298.15 K (Hartree): -417.98289
Enthalpy at 298.15 K (Hartree): -417.981946
Free energy at 298.15 K (Hartree): -418.026436
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -1679.788882244
Atomization energy at 298.15 K (kcal/mol): -1689.160729159
Atomization enthalpy at 298.15 K (kcal/mol): -1698.643645167
Atomization free energy at 298.15 K (kcal/mol): -1564.876924128