Molecule SMILES: COC(CC#N)C(C)O
Rotational constants A, B, C (GHz): 2.29249, 1.10542, 0.80186
Dipole moment mu (Debye): 3.491
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1437.0519
Zero-point vibrational energy (Hartree): 0.167827
Internal energy at 0 K (Hartree): -440.291044
Internal energy at 298.15 K (Hartree): -440.280203
Enthalpy at 298.15 K (Hartree): -440.279259
Free energy at 298.15 K (Hartree): -440.327863
Heat capacity at 298.15 K (cal/mol K): 37.904
Atomization energy at 0 K (kcal/mol): -1879.00667451
Atomization energy at 298.15 K (kcal/mol): -1889.978669375
Atomization enthalpy at 298.15 K (kcal/mol): -1901.240573398
Atomization free energy at 298.15 K (kcal/mol): -1745.6064187271