Molecule SMILES: CC(O)C1C(O)C1C#N
Rotational constants A, B, C (GHz): 2.15059, 1.36545, 1.05337
Dipole moment mu (Debye): 3.4143
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1200.5726
Zero-point vibrational energy (Hartree): 0.145457
Internal energy at 0 K (Hartree): -439.078866
Internal energy at 298.15 K (Hartree): -439.06897
Enthalpy at 298.15 K (Hartree): -439.068026
Free energy at 298.15 K (Hartree): -439.11389
Heat capacity at 298.15 K (cal/mol K): 35.577
Atomization energy at 0 K (kcal/mol): -1746.2056898221
Atomization energy at 298.15 K (kcal/mol): -1755.9935752041
Atomization enthalpy at 298.15 K (kcal/mol): -1766.069487217
Atomization free energy at 298.15 K (kcal/mol): -1625.050017156