Molecule SMILES: COC(C)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.09346, 1.20248, 1.18015
Dipole moment mu (Debye): 4.0136
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1245.2676
Zero-point vibrational energy (Hartree): 0.166828
Internal energy at 0 K (Hartree): -440.289213
Internal energy at 298.15 K (Hartree): -440.278218
Enthalpy at 298.15 K (Hartree): -440.277274
Free energy at 298.15 K (Hartree): -440.32518
Heat capacity at 298.15 K (cal/mol K): 39.098
Atomization energy at 0 K (kcal/mol): -1877.8577055311
Atomization energy at 298.15 K (kcal/mol): -1888.73306401
Atomization enthalpy at 298.15 K (kcal/mol): -1899.994968033
Atomization free energy at 298.15 K (kcal/mol): -1743.92281208