Molecule SMILES: CC(C(O)C#N)C1CN1
Rotational constants A, B, C (GHz): 1.94383, 1.44851, 1.03335
Dipole moment mu (Debye): 3.8091
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1225.9025
Zero-point vibrational energy (Hartree): 0.158508
Internal energy at 0 K (Hartree): -419.185829
Internal energy at 298.15 K (Hartree): -419.176099
Enthalpy at 298.15 K (Hartree): -419.175154
Free energy at 298.15 K (Hartree): -419.220919
Heat capacity at 298.15 K (cal/mol K): 35.129
Atomization energy at 0 K (kcal/mol): -1801.0549964941
Atomization energy at 298.15 K (kcal/mol): -1811.835601114
Atomization enthalpy at 298.15 K (kcal/mol): -1822.503881623
Atomization free energy at 298.15 K (kcal/mol): -1673.203175289