Molecule SMILES: CNC(CO)(C#N)C#N
Rotational constants A, B, C (GHz): 1.85052, 1.45706, 1.21166
Dipole moment mu (Debye): 3.9781
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1138.772
Zero-point vibrational energy (Hartree): 0.122624
Internal energy at 0 K (Hartree): -434.05896
Internal energy at 298.15 K (Hartree): -434.048998
Enthalpy at 298.15 K (Hartree): -434.048054
Free energy at 298.15 K (Hartree): -434.093858
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -1573.1820057431
Atomization energy at 298.15 K (kcal/mol): -1581.150742534
Atomization enthalpy at 298.15 K (kcal/mol): -1590.040662537
Atomization free energy at 298.15 K (kcal/mol): -1464.958038549