Molecule SMILES: CC(O)C1(C)OC1C#N
Rotational constants A, B, C (GHz): 2.25387, 1.2774, 1.08118
Dipole moment mu (Debye): 4.821
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1207.1383
Zero-point vibrational energy (Hartree): 0.144485
Internal energy at 0 K (Hartree): -439.077691
Internal energy at 298.15 K (Hartree): -439.067794
Enthalpy at 298.15 K (Hartree): -439.06685
Free energy at 298.15 K (Hartree): -439.112393
Heat capacity at 298.15 K (cal/mol K): 35.807
Atomization energy at 0 K (kcal/mol): -1745.4683667471
Atomization energy at 298.15 K (kcal/mol): -1755.2556246201
Atomization enthalpy at 298.15 K (kcal/mol): -1765.331536633
Atomization free energy at 298.15 K (kcal/mol): -1624.1106361831