Molecule SMILES: CCC(=O)N(C)CC#N
Rotational constants A, B, C (GHz): 3.4442, 0.87579, 0.77913
Dipole moment mu (Debye): 4.4474
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1508.3603
Zero-point vibrational energy (Hartree): 0.157509
Internal energy at 0 K (Hartree): -419.25168
Internal energy at 298.15 K (Hartree): -419.241195
Enthalpy at 298.15 K (Hartree): -419.240251
Free energy at 298.15 K (Hartree): -419.288599
Heat capacity at 298.15 K (cal/mol K): 35.765
Atomization energy at 0 K (kcal/mol): -1842.3770916531
Atomization energy at 298.15 K (kcal/mol): -1852.683926978
Atomization enthalpy at 298.15 K (kcal/mol): -1863.352834996
Atomization free energy at 298.15 K (kcal/mol): -1715.672984409