Molecule SMILES: CC(CCC#N)C(N)=O
Rotational constants A, B, C (GHz): 3.24253, 0.72453, 0.67687
Dipole moment mu (Debye): 5.8427
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1674.0323
Zero-point vibrational energy (Hartree): 0.157856
Internal energy at 0 K (Hartree): -419.265921
Internal energy at 298.15 K (Hartree): -419.25525
Enthalpy at 298.15 K (Hartree): -419.254305
Free energy at 298.15 K (Hartree): -419.303605
Heat capacity at 298.15 K (cal/mol K): 36.667
Atomization energy at 0 K (kcal/mol): -1851.313447322
Atomization energy at 298.15 K (kcal/mol): -1861.5035659731
Atomization enthalpy at 298.15 K (kcal/mol): -1872.171846482
Atomization free energy at 298.15 K (kcal/mol): -1725.0893844631