Molecule SMILES: OCC1COC(=O)C1O
Rotational constants A, B, C (GHz): 2.59055, 1.33953, 1.052
Dipole moment mu (Debye): 2.6134
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1143.8003
Zero-point vibrational energy (Hartree): 0.136021
Internal energy at 0 K (Hartree): -496.132887
Internal energy at 298.15 K (Hartree): -496.124243
Enthalpy at 298.15 K (Hartree): -496.123298
Free energy at 298.15 K (Hartree): -496.166436
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1655.6994392431
Atomization energy at 298.15 K (kcal/mol): -1665.38378564
Atomization enthalpy at 298.15 K (kcal/mol): -1674.866074139
Atomization free energy at 298.15 K (kcal/mol): -1540.099731263