Molecule SMILES: OCC1(CC(O)C1)C=O
Rotational constants A, B, C (GHz): 2.97286, 1.05655, 0.92109
Dipole moment mu (Debye): 1.9404
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1300.5437
Zero-point vibrational energy (Hartree): 0.157465
Internal energy at 0 K (Hartree): -460.152902
Internal energy at 298.15 K (Hartree): -460.143564
Enthalpy at 298.15 K (Hartree): -460.14262
Free energy at 298.15 K (Hartree): -460.187228
Heat capacity at 298.15 K (cal/mol K): 34.665
Atomization energy at 0 K (kcal/mol): -1804.5922647271
Atomization energy at 298.15 K (kcal/mol): -1815.6188528751
Atomization enthalpy at 298.15 K (kcal/mol): -1826.2877608931
Atomization free energy at 298.15 K (kcal/mol): -1676.3651931401