Molecule SMILES: OCC12CC1(O)C1OC21
Rotational constants A, B, C (GHz): 2.51455, 1.46437, 1.18106
Dipole moment mu (Debye): 1.5237
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1077.7005
Zero-point vibrational energy (Hartree): 0.134564
Internal energy at 0 K (Hartree): -458.886799
Internal energy at 298.15 K (Hartree): -458.878451
Enthalpy at 298.15 K (Hartree): -458.877507
Free energy at 298.15 K (Hartree): -458.919969
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1637.9528572141
Atomization energy at 298.15 K (kcal/mol): -1647.8235737841
Atomization enthalpy at 298.15 K (kcal/mol): -1657.306489792
Atomization free energy at 298.15 K (kcal/mol): -1522.371346995