Molecule SMILES: OCC1OC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.33376, 1.34441, 1.30781
Dipole moment mu (Debye): 0.7403
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1061.5124
Zero-point vibrational energy (Hartree): 0.159689
Internal energy at 0 K (Hartree): -460.129297
Internal energy at 298.15 K (Hartree): -460.121128
Enthalpy at 298.15 K (Hartree): -460.120184
Free energy at 298.15 K (Hartree): -460.162576
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1789.7799147821
Atomization energy at 298.15 K (kcal/mol): -1801.540060951
Atomization enthalpy at 298.15 K (kcal/mol): -1812.208968969
Atomization free energy at 298.15 K (kcal/mol): -1660.895841272