Molecule SMILES: O=COC(C=O)C#N
Rotational constants A, B, C (GHz): 2.91858, 1.37263, 0.98462
Dipole moment mu (Debye): 2.1208
Isotropic polarizability alpha (Bohr^3): 54.37
HOMO energy (Hartree): -0.3008
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1075.2192
Zero-point vibrational energy (Hartree): 0.068583
Internal energy at 0 K (Hartree): -434.553374
Internal energy at 298.15 K (Hartree): -434.545093
Enthalpy at 298.15 K (Hartree): -434.544148
Free energy at 298.15 K (Hartree): -434.588778
Heat capacity at 298.15 K (cal/mol K): 26.045
Atomization energy at 0 K (kcal/mol): -1184.6547883211
Atomization energy at 298.15 K (kcal/mol): -1189.234976512
Atomization enthalpy at 298.15 K (kcal/mol): -1195.15991649
Atomization free energy at 298.15 K (kcal/mol): -1112.721549124