Molecule SMILES: CC(CCC#N)NC=O
Rotational constants A, B, C (GHz): 2.30223, 0.92828, 0.7133
Dipole moment mu (Debye): 5.4981
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1564.1563
Zero-point vibrational energy (Hartree): 0.158162
Internal energy at 0 K (Hartree): -419.258685
Internal energy at 298.15 K (Hartree): -419.248434
Enthalpy at 298.15 K (Hartree): -419.24749
Free energy at 298.15 K (Hartree): -419.295434
Heat capacity at 298.15 K (cal/mol K): 35.441
Atomization energy at 0 K (kcal/mol): -1846.7727921981
Atomization energy at 298.15 K (kcal/mol): -1857.226464629
Atomization enthalpy at 298.15 K (kcal/mol): -1867.8953726471
Atomization free energy at 298.15 K (kcal/mol): -1719.9620084241