Molecule SMILES: CC12OCC(O1)C1OC21
Rotational constants A, B, C (GHz): 2.53512, 2.21023, 1.58919
Dipole moment mu (Debye): 1.7992
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 880.0248
Zero-point vibrational energy (Hartree): 0.136741
Internal energy at 0 K (Hartree): -458.943533
Internal energy at 298.15 K (Hartree): -458.936702
Enthalpy at 298.15 K (Hartree): -458.935758
Free energy at 298.15 K (Hartree): -458.974358
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1673.5539528201
Atomization energy at 298.15 K (kcal/mol): -1684.3766005431
Atomization enthalpy at 298.15 K (kcal/mol): -1693.8595165511
Atomization free energy at 298.15 K (kcal/mol): -1556.500933996