Molecule SMILES: COCC1(O)COC1=O
Rotational constants A, B, C (GHz): 2.78033, 1.12684, 1.01267
Dipole moment mu (Debye): 4.7217
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1244.6819
Zero-point vibrational energy (Hartree): 0.133921
Internal energy at 0 K (Hartree): -496.102488
Internal energy at 298.15 K (Hartree): -496.093243
Enthalpy at 298.15 K (Hartree): -496.092299
Free energy at 298.15 K (Hartree): -496.137128
Heat capacity at 298.15 K (cal/mol K): 32.519
Atomization energy at 0 K (kcal/mol): -1636.6237931521
Atomization energy at 298.15 K (kcal/mol): -1645.93100664
Atomization enthalpy at 298.15 K (kcal/mol): -1655.4139226481
Atomization free energy at 298.15 K (kcal/mol): -1521.708697491