Molecule SMILES: CC1(CO)C(N)C1C#N
Rotational constants A, B, C (GHz): 2.29725, 1.22502, 1.02526
Dipole moment mu (Debye): 4.1943
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1244.3362
Zero-point vibrational energy (Hartree): 0.158013
Internal energy at 0 K (Hartree): -419.19734
Internal energy at 298.15 K (Hartree): -419.187083
Enthalpy at 298.15 K (Hartree): -419.186139
Free energy at 298.15 K (Hartree): -419.232486
Heat capacity at 298.15 K (cal/mol K): 36.852
Atomization energy at 0 K (kcal/mol): -1808.278252593
Atomization energy at 298.15 K (kcal/mol): -1818.72815997
Atomization enthalpy at 298.15 K (kcal/mol): -1829.397067988
Atomization free energy at 298.15 K (kcal/mol): -1680.461571892