Molecule SMILES: CC1OC2COC2C1O
Rotational constants A, B, C (GHz): 2.27137, 1.85416, 1.43803
Dipole moment mu (Debye): 1.4288
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 987.9527
Zero-point vibrational energy (Hartree): 0.160329
Internal energy at 0 K (Hartree): -460.145803
Internal energy at 298.15 K (Hartree): -460.13785
Enthalpy at 298.15 K (Hartree): -460.136906
Free energy at 298.15 K (Hartree): -460.178219
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -1800.1375783361
Atomization energy at 298.15 K (kcal/mol): -1812.0332664491
Atomization enthalpy at 298.15 K (kcal/mol): -1822.7021744671
Atomization free energy at 298.15 K (kcal/mol): -1670.7119645591