Molecule SMILES: CC(C)N(C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.93944, 1.04564, 0.92206
Dipole moment mu (Debye): 5.3369
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1341.5718
Zero-point vibrational energy (Hartree): 0.157257
Internal energy at 0 K (Hartree): -419.247758
Internal energy at 298.15 K (Hartree): -419.237296
Enthalpy at 298.15 K (Hartree): -419.236352
Free energy at 298.15 K (Hartree): -419.284026
Heat capacity at 298.15 K (cal/mol K): 36.448
Atomization energy at 0 K (kcal/mol): -1839.916001355
Atomization energy at 298.15 K (kcal/mol): -1850.2372693871
Atomization enthalpy at 298.15 K (kcal/mol): -1860.906177405
Atomization free energy at 298.15 K (kcal/mol): -1712.803385752