Molecule SMILES: CC(CC(C)=NO)C#N
Rotational constants A, B, C (GHz): 3.71316, 0.76744, 0.72399
Dipole moment mu (Debye): 4
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1581.5009
Zero-point vibrational energy (Hartree): 0.156586
Internal energy at 0 K (Hartree): -419.193148
Internal energy at 298.15 K (Hartree): -419.182617
Enthalpy at 298.15 K (Hartree): -419.181673
Free energy at 298.15 K (Hartree): -419.229634
Heat capacity at 298.15 K (cal/mol K): 36.935
Atomization energy at 0 K (kcal/mol): -1805.647734865
Atomization energy at 298.15 K (kcal/mol): -1815.9257047761
Atomization enthalpy at 298.15 K (kcal/mol): -1826.594612794
Atomization free energy at 298.15 K (kcal/mol): -1678.671916224