Molecule SMILES: COC(C)(CC#N)C=O
Rotational constants A, B, C (GHz): 2.00989, 1.30312, 1.09883
Dipole moment mu (Debye): 4.1582
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1215.4177
Zero-point vibrational energy (Hartree): 0.143381
Internal energy at 0 K (Hartree): -439.096201
Internal energy at 298.15 K (Hartree): -439.085763
Enthalpy at 298.15 K (Hartree): -439.084819
Free energy at 298.15 K (Hartree): -439.132302
Heat capacity at 298.15 K (cal/mol K): 35.981
Atomization energy at 0 K (kcal/mol): -1757.0835583371
Atomization energy at 298.15 K (kcal/mol): -1766.531333841
Atomization enthalpy at 298.15 K (kcal/mol): -1776.607245854
Atomization free energy at 298.15 K (kcal/mol): -1636.6037128641