Molecule SMILES: CC(C)OC(C=O)C#N
Rotational constants A, B, C (GHz): 2.31506, 1.00774, 0.84679
Dipole moment mu (Debye): 3.979
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1435.9397
Zero-point vibrational energy (Hartree): 0.143203
Internal energy at 0 K (Hartree): -439.094855
Internal energy at 298.15 K (Hartree): -439.084328
Enthalpy at 298.15 K (Hartree): -439.083384
Free energy at 298.15 K (Hartree): -439.132141
Heat capacity at 298.15 K (cal/mol K): 35.742
Atomization energy at 0 K (kcal/mol): -1756.2389312231
Atomization energy at 298.15 K (kcal/mol): -1765.6308584261
Atomization enthalpy at 298.15 K (kcal/mol): -1775.706770439
Atomization free energy at 298.15 K (kcal/mol): -1636.502683915