Molecule SMILES: OCC1(C=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.78051, 1.50338, 1.14384
Dipole moment mu (Debye): 2.4645
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1065.6252
Zero-point vibrational energy (Hartree): 0.135007
Internal energy at 0 K (Hartree): -458.884734
Internal energy at 298.15 K (Hartree): -458.87675
Enthalpy at 298.15 K (Hartree): -458.875806
Free energy at 298.15 K (Hartree): -458.917417
Heat capacity at 298.15 K (cal/mol K): 30.449
Atomization energy at 0 K (kcal/mol): -1636.6570511291
Atomization energy at 298.15 K (kcal/mol): -1646.756180975
Atomization enthalpy at 298.15 K (kcal/mol): -1656.239096983
Atomization free energy at 298.15 K (kcal/mol): -1520.769944027