Molecule SMILES: OCC(O)COC=O
Rotational constants A, B, C (GHz): 6.04538, 0.90379, 0.8255
Dipole moment mu (Debye): 3.9538
Isotropic polarizability alpha (Bohr^3): 58.89
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1314.2111
Zero-point vibrational energy (Hartree): 0.128382
Internal energy at 0 K (Hartree): -458.019838
Internal energy at 298.15 K (Hartree): -458.01096
Enthalpy at 298.15 K (Hartree): -458.010016
Free energy at 298.15 K (Hartree): -458.054052
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1488.6082252501
Atomization energy at 298.15 K (kcal/mol): -1497.256554288
Atomization enthalpy at 298.15 K (kcal/mol): -1506.1471018
Atomization free energy at 298.15 K (kcal/mol): -1382.55292916