Molecule SMILES: COCCC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.88116, 0.87037, 0.73508
Dipole moment mu (Debye): 2.9188
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1558.5379
Zero-point vibrational energy (Hartree): 0.145231
Internal energy at 0 K (Hartree): -439.058938
Internal energy at 298.15 K (Hartree): -439.049163
Enthalpy at 298.15 K (Hartree): -439.048219
Free energy at 298.15 K (Hartree): -439.094744
Heat capacity at 298.15 K (cal/mol K): 33.729
Atomization energy at 0 K (kcal/mol): -1733.7006904701
Atomization energy at 298.15 K (kcal/mol): -1743.5645044411
Atomization enthalpy at 298.15 K (kcal/mol): -1753.640416454
Atomization free energy at 298.15 K (kcal/mol): -1613.0357298421