Molecule SMILES: C(C#N)OC(=O)N
Rotational constants A, B, C (GHz): 6.60328, 1.4864, 1.41258
Dipole moment mu (Debye): 4.0484
Isotropic polarizability alpha (Bohr^3): 47.92
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 825.4474
Zero-point vibrational energy (Hartree): 0.078117
Internal energy at 0 K (Hartree): -376.622353
Internal energy at 298.15 K (Hartree): -376.615107
Enthalpy at 298.15 K (Hartree): -376.614163
Free energy at 298.15 K (Hartree): -376.655056
Heat capacity at 298.15 K (cal/mol K): 24.187
Atomization energy at 0 K (kcal/mol): -1119.516844085
Atomization energy at 298.15 K (kcal/mol): -1124.745876582
Atomization enthalpy at 298.15 K (kcal/mol): -1130.672071578
Atomization free energy at 298.15 K (kcal/mol): -1048.278257351