Molecule SMILES: CC1OCC(O)C(C)O1
Rotational constants A, B, C (GHz): 2.38133, 1.48467, 1.1088
Dipole moment mu (Debye): 1.8157
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1185.6692
Zero-point vibrational energy (Hartree): 0.182053
Internal energy at 0 K (Hartree): -461.379718
Internal energy at 298.15 K (Hartree): -461.370525
Enthalpy at 298.15 K (Hartree): -461.369581
Free energy at 298.15 K (Hartree): -461.413066
Heat capacity at 298.15 K (cal/mol K): 35.337
Atomization energy at 0 K (kcal/mol): -1946.5787261571
Atomization energy at 298.15 K (kcal/mol): -1959.4734085981
Atomization enthalpy at 298.15 K (kcal/mol): -1971.328308626
Atomization free energy at 298.15 K (kcal/mol): -1804.366988996