Molecule SMILES: N=C1OCC1(C=O)C#N
Rotational constants A, B, C (GHz): 1.88565, 1.71713, 1.29446
Dipole moment mu (Debye): 2.329
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2925
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1014.3938
Zero-point vibrational energy (Hartree): 0.087987
Internal energy at 0 K (Hartree): -452.748485
Internal energy at 298.15 K (Hartree): -452.740298
Enthalpy at 298.15 K (Hartree): -452.739354
Free energy at 298.15 K (Hartree): -452.781915
Heat capacity at 298.15 K (cal/mol K): 28.455
Atomization energy at 0 K (kcal/mol): -1390.9697073771
Atomization energy at 298.15 K (kcal/mol): -1397.386614411
Atomization enthalpy at 298.15 K (kcal/mol): -1404.497546399
Atomization free energy at 298.15 K (kcal/mol): -1301.933082876