Molecule SMILES: COC1COCC(=O)O1
Rotational constants A, B, C (GHz): 2.28091, 1.62644, 1.128
Dipole moment mu (Debye): 3.4913
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1098.3064
Zero-point vibrational energy (Hartree): 0.135609
Internal energy at 0 K (Hartree): -496.11774
Internal energy at 298.15 K (Hartree): -496.109184
Enthalpy at 298.15 K (Hartree): -496.10824
Free energy at 298.15 K (Hartree): -496.151886
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1646.1945604201
Atomization energy at 298.15 K (kcal/mol): -1655.9341276091
Atomization enthalpy at 298.15 K (kcal/mol): -1665.4170436171
Atomization free energy at 298.15 K (kcal/mol): -1530.969475313