Molecule SMILES: CC(NC(=O)CO)C#N
Rotational constants A, B, C (GHz): 3.46263, 0.78368, 0.72732
Dipole moment mu (Debye): 3.3358
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1565.265
Zero-point vibrational energy (Hartree): 0.134165
Internal energy at 0 K (Hartree): -455.185714
Internal energy at 298.15 K (Hartree): -455.175634
Enthalpy at 298.15 K (Hartree): -455.17469
Free energy at 298.15 K (Hartree): -455.222368
Heat capacity at 298.15 K (cal/mol K): 34.686
Atomization energy at 0 K (kcal/mol): -1664.6496001101
Atomization energy at 298.15 K (kcal/mol): -1673.432843583
Atomization enthalpy at 298.15 K (kcal/mol): -1682.915759591
Atomization free energy at 298.15 K (kcal/mol): -1550.894141081