Molecule SMILES: OCC1(O)COC1C=O
Rotational constants A, B, C (GHz): 2.14684, 1.42547, 1.10453
Dipole moment mu (Debye): 2.55
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1138.3289
Zero-point vibrational energy (Hartree): 0.132851
Internal energy at 0 K (Hartree): -496.071567
Internal energy at 298.15 K (Hartree): -496.062217
Enthalpy at 298.15 K (Hartree): -496.061273
Free energy at 298.15 K (Hartree): -496.106228
Heat capacity at 298.15 K (cal/mol K): 33.313
Atomization energy at 0 K (kcal/mol): -1617.2205873631
Atomization energy at 298.15 K (kcal/mol): -1626.461912406
Atomization enthalpy at 298.15 K (kcal/mol): -1635.944828414
Atomization free energy at 298.15 K (kcal/mol): -1502.3186693911