Molecule SMILES: CN1C(CO)C1(C)C#N
Rotational constants A, B, C (GHz): 2.67784, 1.05387, 0.98432
Dipole moment mu (Debye): 3.7948
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1301.6377
Zero-point vibrational energy (Hartree): 0.156807
Internal energy at 0 K (Hartree): -419.179299
Internal energy at 298.15 K (Hartree): -419.168938
Enthalpy at 298.15 K (Hartree): -419.167994
Free energy at 298.15 K (Hartree): -419.214765
Heat capacity at 298.15 K (cal/mol K): 36.599
Atomization energy at 0 K (kcal/mol): -1796.9573627241
Atomization energy at 298.15 K (kcal/mol): -1807.342009165
Atomization enthalpy at 298.15 K (kcal/mol): -1818.010917183
Atomization free energy at 298.15 K (kcal/mol): -1669.341484903