Molecule SMILES: CCC(CC#N)C(N)=O
Rotational constants A, B, C (GHz): 2.51756, 1.03954, 0.91393
Dipole moment mu (Debye): 4.9334
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1346.656
Zero-point vibrational energy (Hartree): 0.158036
Internal energy at 0 K (Hartree): -419.267049
Internal energy at 298.15 K (Hartree): -419.256538
Enthalpy at 298.15 K (Hartree): -419.255594
Free energy at 298.15 K (Hartree): -419.303558
Heat capacity at 298.15 K (cal/mol K): 36.615
Atomization energy at 0 K (kcal/mol): -1852.021277474
Atomization energy at 298.15 K (kcal/mol): -1862.311797565
Atomization enthalpy at 298.15 K (kcal/mol): -1872.980705583
Atomization free energy at 298.15 K (kcal/mol): -1725.0598915401