Molecule SMILES: N=COC(C=O)C#N
Rotational constants A, B, C (GHz): 3.46203, 1.33108, 0.99615
Dipole moment mu (Debye): 4.1961
Isotropic polarizability alpha (Bohr^3): 58.26
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1079.8169
Zero-point vibrational energy (Hartree): 0.080813
Internal energy at 0 K (Hartree): -414.652829
Internal energy at 298.15 K (Hartree): -414.644441
Enthalpy at 298.15 K (Hartree): -414.643496
Free energy at 298.15 K (Hartree): -414.687322
Heat capacity at 298.15 K (cal/mol K): 27.002
Atomization energy at 0 K (kcal/mol): -1234.792757421
Atomization energy at 298.15 K (kcal/mol): -1240.194354893
Atomization enthalpy at 298.15 K (kcal/mol): -1246.712290876
Atomization free energy at 298.15 K (kcal/mol): -1155.550293392