Molecule SMILES: C(CO)C(C#N)(C#N)O
Rotational constants A, B, C (GHz): 2.30752, 1.27611, 1.05608
Dipole moment mu (Debye): 6.1548
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.3143
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1163.428
Zero-point vibrational energy (Hartree): 0.110762
Internal energy at 0 K (Hartree): -453.948233
Internal energy at 298.15 K (Hartree): -453.938891
Enthalpy at 298.15 K (Hartree): -453.937947
Free energy at 298.15 K (Hartree): -453.982632
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1515.9707551951
Atomization energy at 298.15 K (kcal/mol): -1523.439994822
Atomization enthalpy at 298.15 K (kcal/mol): -1531.73691882
Atomization free energy at 298.15 K (kcal/mol): -1414.171225143