Molecule SMILES: CN(C)CC(=O)C#N
Rotational constants A, B, C (GHz): 3.01327, 1.41366, 1.20009
Dipole moment mu (Debye): 4.199
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 1057.694
Zero-point vibrational energy (Hartree): 0.128079
Internal energy at 0 K (Hartree): -379.920959
Internal energy at 298.15 K (Hartree): -379.911866
Enthalpy at 298.15 K (Hartree): -379.910922
Free energy at 298.15 K (Hartree): -379.955482
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1539.037358526
Atomization energy at 298.15 K (kcal/mol): -1547.551400638
Atomization enthalpy at 298.15 K (kcal/mol): -1556.44194815
Atomization free energy at 298.15 K (kcal/mol): -1433.327819895