Molecule SMILES: OCC1CC(CO1)C=O
Rotational constants A, B, C (GHz): 4.73799, 0.8467, 0.79231
Dipole moment mu (Debye): 1.2733
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1434.1702
Zero-point vibrational energy (Hartree): 0.158879
Internal energy at 0 K (Hartree): -460.170568
Internal energy at 298.15 K (Hartree): -460.161484
Enthalpy at 298.15 K (Hartree): -460.16054
Free energy at 298.15 K (Hartree): -460.205858
Heat capacity at 298.15 K (cal/mol K): 32.508
Atomization energy at 0 K (kcal/mol): -1815.6778387211
Atomization energy at 298.15 K (kcal/mol): -1826.863814155
Atomization enthalpy at 298.15 K (kcal/mol): -1837.5327221731
Atomization free energy at 298.15 K (kcal/mol): -1688.05568581