Molecule SMILES: COC(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.49486, 1.76967, 1.10054
Dipole moment mu (Debye): 3.867
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1073.5884
Zero-point vibrational energy (Hartree): 0.139124
Internal energy at 0 K (Hartree): -400.996669
Internal energy at 298.15 K (Hartree): -400.986974
Enthalpy at 298.15 K (Hartree): -400.98603
Free energy at 298.15 K (Hartree): -401.031281
Heat capacity at 298.15 K (cal/mol K): 33.23
Atomization energy at 0 K (kcal/mol): -1598.474383497
Atomization energy at 298.15 K (kcal/mol): -1607.499217935
Atomization enthalpy at 298.15 K (kcal/mol): -1616.982761452
Atomization free energy at 298.15 K (kcal/mol): -1486.187295528