Molecule SMILES: CC1OCC2OC12C=O
Rotational constants A, B, C (GHz): 2.45302, 1.61545, 1.2188
Dipole moment mu (Debye): 2.1369
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1051.0403
Zero-point vibrational energy (Hartree): 0.134504
Internal energy at 0 K (Hartree): -458.958747
Internal energy at 298.15 K (Hartree): -458.950506
Enthalpy at 298.15 K (Hartree): -458.949562
Free energy at 298.15 K (Hartree): -458.991681
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1683.1008747461
Atomization energy at 298.15 K (kcal/mol): -1693.038734779
Atomization enthalpy at 298.15 K (kcal/mol): -1702.521650787
Atomization free energy at 298.15 K (kcal/mol): -1567.371272403