Molecule SMILES: CCC(=O)CNCC#N
Rotational constants A, B, C (GHz): 5.26151, 0.63016, 0.59539
Dipole moment mu (Debye): 5.892
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1858.4921
Zero-point vibrational energy (Hartree): 0.157209
Internal energy at 0 K (Hartree): -419.229464
Internal energy at 298.15 K (Hartree): -419.218979
Enthalpy at 298.15 K (Hartree): -419.218035
Free energy at 298.15 K (Hartree): -419.266881
Heat capacity at 298.15 K (cal/mol K): 35.647
Atomization energy at 0 K (kcal/mol): -1828.436351709
Atomization energy at 298.15 K (kcal/mol): -1838.743187034
Atomization enthalpy at 298.15 K (kcal/mol): -1849.412095052
Atomization free energy at 298.15 K (kcal/mol): -1702.044743947