Molecule SMILES: COC(C#N)C(C)(C)O
Rotational constants A, B, C (GHz): 2.01815, 1.42311, 1.0391
Dipole moment mu (Debye): 3.7122
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1248.2537
Zero-point vibrational energy (Hartree): 0.166424
Internal energy at 0 K (Hartree): -440.290954
Internal energy at 298.15 K (Hartree): -440.279813
Enthalpy at 298.15 K (Hartree): -440.278869
Free energy at 298.15 K (Hartree): -440.326938
Heat capacity at 298.15 K (cal/mol K): 39.326
Atomization energy at 0 K (kcal/mol): -1878.9501987
Atomization energy at 298.15 K (kcal/mol): -1889.7339408651
Atomization enthalpy at 298.15 K (kcal/mol): -1900.995844888
Atomization free energy at 298.15 K (kcal/mol): -1745.025972902