Molecule SMILES: OC1C2OC2C2CC1O2
Rotational constants A, B, C (GHz): 2.4909, 2.05949, 1.50966
Dipole moment mu (Debye): 1.4757
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 900.5238
Zero-point vibrational energy (Hartree): 0.137586
Internal energy at 0 K (Hartree): -458.916389
Internal energy at 298.15 K (Hartree): -458.90948
Enthalpy at 298.15 K (Hartree): -458.908536
Free energy at 298.15 K (Hartree): -458.947433
Heat capacity at 298.15 K (cal/mol K): 28.012
Atomization energy at 0 K (kcal/mol): -1656.5208485241
Atomization energy at 298.15 K (kcal/mol): -1667.294550545
Atomization enthalpy at 298.15 K (kcal/mol): -1676.777466553
Atomization free energy at 298.15 K (kcal/mol): -1539.605254171