Molecule SMILES: CNC(=O)C1OC1C#C
Rotational constants A, B, C (GHz): 2.28668, 1.29964, 1.06655
Dipole moment mu (Debye): 2.5385
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1190.2388
Zero-point vibrational energy (Hartree): 0.121894
Internal energy at 0 K (Hartree): -437.855953
Internal energy at 298.15 K (Hartree): -437.846504
Enthalpy at 298.15 K (Hartree): -437.84556
Free energy at 298.15 K (Hartree): -437.891028
Heat capacity at 298.15 K (cal/mol K): 33.145
Atomization energy at 0 K (kcal/mol): -1606.668396019
Atomization energy at 298.15 K (kcal/mol): -1614.959672436
Atomization enthalpy at 298.15 K (kcal/mol): -1623.849592439
Atomization free energy at 298.15 K (kcal/mol): -1498.915688084