Molecule SMILES: OCC12COC1C(=O)C2
Rotational constants A, B, C (GHz): 2.91754, 1.29706, 1.04701
Dipole moment mu (Debye): 4.3922
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1142.326
Zero-point vibrational energy (Hartree): 0.134455
Internal energy at 0 K (Hartree): -458.927951
Internal energy at 298.15 K (Hartree): -458.919491
Enthalpy at 298.15 K (Hartree): -458.918547
Free energy at 298.15 K (Hartree): -458.961591
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1663.7761075821
Atomization energy at 298.15 K (kcal/mol): -1673.576543144
Atomization enthalpy at 298.15 K (kcal/mol): -1683.059459152
Atomization free energy at 298.15 K (kcal/mol): -1548.489526593