Molecule SMILES: OC1C2CCOCC12O
Rotational constants A, B, C (GHz): 2.19507, 1.64837, 1.45562
Dipole moment mu (Debye): 1.2248
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1018.4106
Zero-point vibrational energy (Hartree): 0.160396
Internal energy at 0 K (Hartree): -460.141507
Internal energy at 298.15 K (Hartree): -460.133415
Enthalpy at 298.15 K (Hartree): -460.13247
Free energy at 298.15 K (Hartree): -460.173578
Heat capacity at 298.15 K (cal/mol K): 32.38
Atomization energy at 0 K (kcal/mol): -1797.4417996721
Atomization energy at 298.15 K (kcal/mol): -1809.250264034
Atomization enthalpy at 298.15 K (kcal/mol): -1819.918544543
Atomization free energy at 298.15 K (kcal/mol): -1667.7996952901