Molecule SMILES: OCC1(O)COCC1=O
Rotational constants A, B, C (GHz): 2.24691, 1.5302, 1.32363
Dipole moment mu (Debye): 2.4291
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1043.3732
Zero-point vibrational energy (Hartree): 0.133797
Internal energy at 0 K (Hartree): -496.101971
Internal energy at 298.15 K (Hartree): -496.092772
Enthalpy at 298.15 K (Hartree): -496.091828
Free energy at 298.15 K (Hartree): -496.136164
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1636.2993709991
Atomization energy at 298.15 K (kcal/mol): -1645.6354499011
Atomization enthalpy at 298.15 K (kcal/mol): -1655.118365909
Atomization free energy at 298.15 K (kcal/mol): -1521.1037788151