Molecule SMILES: CC1(O)C2OC3C2OC13
Rotational constants A, B, C (GHz): 2.67772, 2.07293, 1.57276
Dipole moment mu (Debye): 1.5035
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 880.9115
Zero-point vibrational energy (Hartree): 0.135397
Internal energy at 0 K (Hartree): -458.8962
Internal energy at 298.15 K (Hartree): -458.888952
Enthalpy at 298.15 K (Hartree): -458.888007
Free energy at 298.15 K (Hartree): -458.927347
Heat capacity at 298.15 K (cal/mol K): 29.455
Atomization energy at 0 K (kcal/mol): -1643.8520693231
Atomization energy at 298.15 K (kcal/mol): -1654.413045793
Atomization enthalpy at 298.15 K (kcal/mol): -1663.895334292
Atomization free energy at 298.15 K (kcal/mol): -1527.001108397