Molecule SMILES: OC12CCOC1COC2
Rotational constants A, B, C (GHz): 2.10651, 1.97179, 1.47933
Dipole moment mu (Debye): 2.2349
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 977.4532
Zero-point vibrational energy (Hartree): 0.16101
Internal energy at 0 K (Hartree): -460.166773
Internal energy at 298.15 K (Hartree): -460.158983
Enthalpy at 298.15 K (Hartree): -460.158039
Free energy at 298.15 K (Hartree): -460.199081
Heat capacity at 298.15 K (cal/mol K): 30.486
Atomization energy at 0 K (kcal/mol): -1813.2964420661
Atomization energy at 298.15 K (kcal/mol): -1825.294414146
Atomization enthalpy at 298.15 K (kcal/mol): -1835.963322164
Atomization free energy at 298.15 K (kcal/mol): -1683.803057317