Molecule SMILES: CC(O)(C#N)C1CN1
Rotational constants A, B, C (GHz): 3.16177, 1.67644, 1.43269
Dipole moment mu (Debye): 4.1863
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 924.1071
Zero-point vibrational energy (Hartree): 0.129425
Internal energy at 0 K (Hartree): -379.901616
Internal energy at 298.15 K (Hartree): -379.893142
Enthalpy at 298.15 K (Hartree): -379.892198
Free energy at 298.15 K (Hartree): -379.934312
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1526.899451939
Atomization energy at 298.15 K (kcal/mol): -1535.801922122
Atomization enthalpy at 298.15 K (kcal/mol): -1544.692469634
Atomization free energy at 298.15 K (kcal/mol): -1420.043454365