Molecule SMILES: CN(C)C(C#N)C(C)=O
Rotational constants A, B, C (GHz): 1.93374, 1.48574, 1.04815
Dipole moment mu (Debye): 5.2422
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1228.5379
Zero-point vibrational energy (Hartree): 0.155784
Internal energy at 0 K (Hartree): -419.219914
Internal energy at 298.15 K (Hartree): -419.209225
Enthalpy at 298.15 K (Hartree): -419.20828
Free energy at 298.15 K (Hartree): -419.256487
Heat capacity at 298.15 K (cal/mol K): 36.837
Atomization energy at 0 K (kcal/mol): -1822.443640759
Atomization energy at 298.15 K (kcal/mol): -1832.622464248
Atomization enthalpy at 298.15 K (kcal/mol): -1843.290744757
Atomization free energy at 298.15 K (kcal/mol): -1695.522415401