Molecule SMILES: OCC12CCOCC1O2
Rotational constants A, B, C (GHz): 3.3621, 1.23399, 1.04682
Dipole moment mu (Debye): 0.9435
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1171.908
Zero-point vibrational energy (Hartree): 0.160078
Internal energy at 0 K (Hartree): -460.14437
Internal energy at 298.15 K (Hartree): -460.136102
Enthalpy at 298.15 K (Hartree): -460.135158
Free energy at 298.15 K (Hartree): -460.177392
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1799.2383579391
Atomization energy at 298.15 K (kcal/mol): -1810.9363807171
Atomization enthalpy at 298.15 K (kcal/mol): -1821.605288735
Atomization free energy at 298.15 K (kcal/mol): -1670.193014616