Molecule SMILES: CCCC(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.24727, 1.0411, 0.74815
Dipole moment mu (Debye): 0.5061
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1523.8509
Zero-point vibrational energy (Hartree): 0.158108
Internal energy at 0 K (Hartree): -419.267847
Internal energy at 298.15 K (Hartree): -419.257483
Enthalpy at 298.15 K (Hartree): -419.256539
Free energy at 298.15 K (Hartree): -419.304267
Heat capacity at 298.15 K (cal/mol K): 36.445
Atomization energy at 0 K (kcal/mol): -1852.5220296561
Atomization energy at 298.15 K (kcal/mol): -1862.90479357
Atomization enthalpy at 298.15 K (kcal/mol): -1873.573701588
Atomization free energy at 298.15 K (kcal/mol): -1725.504795421