Molecule SMILES: C(CO)C(C#N)(C#N)N
Rotational constants A, B, C (GHz): 2.14958, 1.09561, 0.9187
Dipole moment mu (Debye): 3.9071
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1313.0458
Zero-point vibrational energy (Hartree): 0.122669
Internal energy at 0 K (Hartree): -434.059873
Internal energy at 298.15 K (Hartree): -434.049808
Enthalpy at 298.15 K (Hartree): -434.048864
Free energy at 298.15 K (Hartree): -434.095161
Heat capacity at 298.15 K (cal/mol K): 35.068
Atomization energy at 0 K (kcal/mol): -1573.75492146
Atomization energy at 298.15 K (kcal/mol): -1581.659024824
Atomization enthalpy at 298.15 K (kcal/mol): -1590.548944827
Atomization free energy at 298.15 K (kcal/mol): -1465.775682776