Molecule SMILES: C(C=O)OC(C#N)C#N
Rotational constants A, B, C (GHz): 2.80991, 0.87, 0.68807
Dipole moment mu (Debye): 2.3684
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1499.2369
Zero-point vibrational energy (Hartree): 0.085665
Internal energy at 0 K (Hartree): -452.736175
Internal energy at 298.15 K (Hartree): -452.726803
Enthalpy at 298.15 K (Hartree): -452.725859
Free energy at 298.15 K (Hartree): -452.772196
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1383.2450715871
Atomization energy at 298.15 K (kcal/mol): -1388.918380456
Atomization enthalpy at 298.15 K (kcal/mol): -1396.029312444
Atomization free energy at 298.15 K (kcal/mol): -1295.8343229051