Molecule SMILES: COCC(CC#N)OC
Rotational constants A, B, C (GHz): 3.16687, 0.8326, 0.69668
Dipole moment mu (Debye): 5.0418
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1623.021
Zero-point vibrational energy (Hartree): 0.167974
Internal energy at 0 K (Hartree): -440.275813
Internal energy at 298.15 K (Hartree): -440.264909
Enthalpy at 298.15 K (Hartree): -440.263965
Free energy at 298.15 K (Hartree): -440.312991
Heat capacity at 298.15 K (cal/mol K): 36.729
Atomization energy at 0 K (kcal/mol): -1869.4490849311
Atomization energy at 298.15 K (kcal/mol): -1880.3815467291
Atomization enthalpy at 298.15 K (kcal/mol): -1891.643450752
Atomization free energy at 298.15 K (kcal/mol): -1736.2741048791