Molecule SMILES: CC(C)NC(C=O)C#N
Rotational constants A, B, C (GHz): 2.13198, 1.04044, 0.83696
Dipole moment mu (Debye): 3.4263
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1453.5147
Zero-point vibrational energy (Hartree): 0.156293
Internal energy at 0 K (Hartree): -419.214843
Internal energy at 298.15 K (Hartree): -419.2043
Enthalpy at 298.15 K (Hartree): -419.203356
Free energy at 298.15 K (Hartree): -419.251814
Heat capacity at 298.15 K (cal/mol K): 36.49
Atomization energy at 0 K (kcal/mol): -1819.26154262
Atomization energy at 298.15 K (kcal/mol): -1829.531982423
Atomization enthalpy at 298.15 K (kcal/mol): -1840.200890441
Atomization free energy at 298.15 K (kcal/mol): -1692.5900658441