Molecule SMILES: COC(CC(C)=O)C#N
Rotational constants A, B, C (GHz): 2.59911, 0.99007, 0.81046
Dipole moment mu (Debye): 2.9682
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1450.372
Zero-point vibrational energy (Hartree): 0.143802
Internal energy at 0 K (Hartree): -439.107947
Internal energy at 298.15 K (Hartree): -439.097446
Enthalpy at 298.15 K (Hartree): -439.096501
Free energy at 298.15 K (Hartree): -439.144843
Heat capacity at 298.15 K (cal/mol K): 35.492
Atomization energy at 0 K (kcal/mol): -1764.4542790511
Atomization energy at 298.15 K (kcal/mol): -1773.8625214881
Atomization enthalpy at 298.15 K (kcal/mol): -1783.937805992
Atomization free energy at 298.15 K (kcal/mol): -1644.473303233