Molecule SMILES: CC(C)(C(=O)C#N)NC
Rotational constants A, B, C (GHz): 2.09383, 1.38777, 1.06589
Dipole moment mu (Debye): 4.6413
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1219.9001
Zero-point vibrational energy (Hartree): 0.156351
Internal energy at 0 K (Hartree): -419.218211
Internal energy at 298.15 K (Hartree): -419.207675
Enthalpy at 298.15 K (Hartree): -419.206731
Free energy at 298.15 K (Hartree): -419.253992
Heat capacity at 298.15 K (cal/mol K): 37.444
Atomization energy at 0 K (kcal/mol): -1821.374992932
Atomization energy at 298.15 K (kcal/mol): -1831.6498252981
Atomization enthalpy at 298.15 K (kcal/mol): -1842.318733316
Atomization free energy at 298.15 K (kcal/mol): -1693.956780446