Molecule SMILES: OCCC12OC3C1CC23
Rotational constants A, B, C (GHz): 3.87425, 1.0179, 0.93488
Dipole moment mu (Debye): 1.5782
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1296.4658
Zero-point vibrational energy (Hartree): 0.158522
Internal energy at 0 K (Hartree): -422.927861
Internal energy at 298.15 K (Hartree): -422.919627
Enthalpy at 298.15 K (Hartree): -422.918683
Free energy at 298.15 K (Hartree): -422.961228
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1800.0528646211
Atomization energy at 298.15 K (kcal/mol): -1811.772850214
Atomization enthalpy at 298.15 K (kcal/mol): -1822.441758232
Atomization free energy at 298.15 K (kcal/mol): -1671.4800355751