Molecule SMILES: CC(O)C1COC(=O)O1
Rotational constants A, B, C (GHz): 3.15167, 1.16775, 1.04613
Dipole moment mu (Debye): 4.5469
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1185.1329
Zero-point vibrational energy (Hartree): 0.135826
Internal energy at 0 K (Hartree): -496.154254
Internal energy at 298.15 K (Hartree): -496.14565
Enthalpy at 298.15 K (Hartree): -496.144706
Free energy at 298.15 K (Hartree): -496.188356
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -1669.1074240461
Atomization energy at 298.15 K (kcal/mol): -1678.816870803
Atomization enthalpy at 298.15 K (kcal/mol): -1688.2997868111
Atomization free energy at 298.15 K (kcal/mol): -1553.8547285431