Molecule SMILES: CC(=O)C1NCC1C#N
Rotational constants A, B, C (GHz): 2.09741, 1.55708, 1.0836
Dipole moment mu (Debye): 5.4009
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1145.1881
Zero-point vibrational energy (Hartree): 0.134978
Internal energy at 0 K (Hartree): -418.00944
Internal energy at 298.15 K (Hartree): -418.000358
Enthalpy at 298.15 K (Hartree): -417.999414
Free energy at 298.15 K (Hartree): -418.044069
Heat capacity at 298.15 K (cal/mol K): 32.056
Atomization energy at 0 K (kcal/mol): -1690.711931407
Atomization energy at 298.15 K (kcal/mol): -1700.122056371
Atomization enthalpy at 298.15 K (kcal/mol): -1709.604972379
Atomization free energy at 298.15 K (kcal/mol): -1575.941790325