Molecule SMILES: NC(=O)C1(O)CC1C#C
Rotational constants A, B, C (GHz): 2.27953, 1.473, 1.1287
Dipole moment mu (Debye): 3.0853
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1112.6477
Zero-point vibrational energy (Hartree): 0.121861
Internal energy at 0 K (Hartree): -437.868794
Internal energy at 298.15 K (Hartree): -437.859548
Enthalpy at 298.15 K (Hartree): -437.858603
Free energy at 298.15 K (Hartree): -437.902558
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -1614.726239088
Atomization energy at 298.15 K (kcal/mol): -1623.1448998321
Atomization enthalpy at 298.15 K (kcal/mol): -1632.034192326
Atomization free energy at 298.15 K (kcal/mol): -1506.150866854