Molecule SMILES: OC12CCOC3C1OC23
Rotational constants A, B, C (GHz): 2.79853, 1.97245, 1.36543
Dipole moment mu (Debye): 0.9699
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 925.0494
Zero-point vibrational energy (Hartree): 0.137283
Internal energy at 0 K (Hartree): -458.896302
Internal energy at 298.15 K (Hartree): -458.889601
Enthalpy at 298.15 K (Hartree): -458.888657
Free energy at 298.15 K (Hartree): -458.927005
Heat capacity at 298.15 K (cal/mol K): 28.001
Atomization energy at 0 K (kcal/mol): -1643.9160752411
Atomization energy at 298.15 K (kcal/mol): -1654.8202991341
Atomization enthalpy at 298.15 K (kcal/mol): -1664.3032151421
Atomization free energy at 298.15 K (kcal/mol): -1526.7865003191