Molecule SMILES: CC(C)NCC(=O)C#N
Rotational constants A, B, C (GHz): 3.92149, 0.77044, 0.74901
Dipole moment mu (Debye): 3.0349
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1577.5502
Zero-point vibrational energy (Hartree): 0.156417
Internal energy at 0 K (Hartree): -419.221068
Internal energy at 298.15 K (Hartree): -419.210641
Enthalpy at 298.15 K (Hartree): -419.209696
Free energy at 298.15 K (Hartree): -419.257475
Heat capacity at 298.15 K (cal/mol K): 36.522
Atomization energy at 0 K (kcal/mol): -1823.167786145
Atomization energy at 298.15 K (kcal/mol): -1833.5110169921
Atomization enthalpy at 298.15 K (kcal/mol): -1844.179297501
Atomization free energy at 298.15 K (kcal/mol): -1696.142394293