Molecule SMILES: OC1CC2OC1OC2=O
Rotational constants A, B, C (GHz): 2.68159, 1.71685, 1.53914
Dipole moment mu (Debye): 2.5252
Isotropic polarizability alpha (Bohr^3): 58.92
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 900.3003
Zero-point vibrational energy (Hartree): 0.114554
Internal energy at 0 K (Hartree): -494.936184
Internal energy at 298.15 K (Hartree): -494.929469
Enthalpy at 298.15 K (Hartree): -494.928525
Free energy at 298.15 K (Hartree): -494.967335
Heat capacity at 298.15 K (cal/mol K): 26.606
Atomization energy at 0 K (kcal/mol): -1532.6091563301
Atomization energy at 298.15 K (kcal/mol): -1541.7268621
Atomization enthalpy at 298.15 K (kcal/mol): -1550.023786098
Atomization free energy at 298.15 K (kcal/mol): -1428.87564354