Molecule SMILES: CC(C#N)N(C)C(C)=O
Rotational constants A, B, C (GHz): 2.56008, 1.07577, 1.01264
Dipole moment mu (Debye): 4.2315
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1304.2417
Zero-point vibrational energy (Hartree): 0.156889
Internal energy at 0 K (Hartree): -419.254158
Internal energy at 298.15 K (Hartree): -419.243568
Enthalpy at 298.15 K (Hartree): -419.242624
Free energy at 298.15 K (Hartree): -419.290565
Heat capacity at 298.15 K (cal/mol K): 36.539
Atomization energy at 0 K (kcal/mol): -1843.932058955
Atomization energy at 298.15 K (kcal/mol): -1854.173005835
Atomization enthalpy at 298.15 K (kcal/mol): -1864.841913853
Atomization free energy at 298.15 K (kcal/mol): -1716.9066671031