Molecule SMILES: CC1=C(COCC1)C#N
Rotational constants A, B, C (GHz): 2.56633, 1.41714, 0.94921
Dipole moment mu (Debye): 4.3136
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1214.5108
Zero-point vibrational energy (Hartree): 0.14845
Internal energy at 0 K (Hartree): -401.982685
Internal energy at 298.15 K (Hartree): -401.974124
Enthalpy at 298.15 K (Hartree): -401.973179
Free energy at 298.15 K (Hartree): -402.015895
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -1822.5270994561
Atomization energy at 298.15 K (kcal/mol): -1833.1533368621
Atomization enthalpy at 298.15 K (kcal/mol): -1843.228621366
Atomization free energy at 298.15 K (kcal/mol): -1700.489149136