Molecule SMILES: CC(CC(N)=O)C#N
Rotational constants A, B, C (GHz): 4.28423, 1.10373, 0.98986
Dipole moment mu (Debye): 4.9077
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1168.1608
Zero-point vibrational energy (Hartree): 0.129399
Internal energy at 0 K (Hartree): -379.98063
Internal energy at 298.15 K (Hartree): -379.971457
Enthalpy at 298.15 K (Hartree): -379.970513
Free energy at 298.15 K (Hartree): -380.015196
Heat capacity at 298.15 K (cal/mol K): 31.818
Atomization energy at 0 K (kcal/mol): -1576.481448065
Atomization energy at 298.15 K (kcal/mol): -1584.945289457
Atomization enthalpy at 298.15 K (kcal/mol): -1593.835836969
Atomization free energy at 298.15 K (kcal/mol): -1470.7988923211