Molecule SMILES: N=C1OC=C(CC#N)O1
Rotational constants A, B, C (GHz): 6.10865, 0.91779, 0.80185
Dipole moment mu (Debye): 0.1278
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1304.2839
Zero-point vibrational energy (Hartree): 0.089352
Internal energy at 0 K (Hartree): -452.77225
Internal energy at 298.15 K (Hartree): -452.764602
Enthalpy at 298.15 K (Hartree): -452.763658
Free energy at 298.15 K (Hartree): -452.805283
Heat capacity at 298.15 K (cal/mol K): 27.361
Atomization energy at 0 K (kcal/mol): -1405.882458762
Atomization energy at 298.15 K (kcal/mol): -1412.637593147
Atomization enthalpy at 298.15 K (kcal/mol): -1419.748525135
Atomization free energy at 298.15 K (kcal/mol): -1316.596713188