Molecule SMILES: CCN(C)C(=O)CC#N
Rotational constants A, B, C (GHz): 3.45469, 0.89678, 0.75991
Dipole moment mu (Debye): 7.049
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1507.6442
Zero-point vibrational energy (Hartree): 0.157594
Internal energy at 0 K (Hartree): -419.249632
Internal energy at 298.15 K (Hartree): -419.239167
Enthalpy at 298.15 K (Hartree): -419.238223
Free energy at 298.15 K (Hartree): -419.286327
Heat capacity at 298.15 K (cal/mol K): 35.838
Atomization energy at 0 K (kcal/mol): -1841.0919532211
Atomization energy at 298.15 K (kcal/mol): -1851.4113387261
Atomization enthalpy at 298.15 K (kcal/mol): -1862.080246744
Atomization free energy at 298.15 K (kcal/mol): -1714.2472839611