Molecule SMILES: O=CC1CCOCCO1
Rotational constants A, B, C (GHz): 2.9814, 1.2143, 0.92608
Dipole moment mu (Debye): 2.2401
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1248.6045
Zero-point vibrational energy (Hartree): 0.159099
Internal energy at 0 K (Hartree): -460.159892
Internal energy at 298.15 K (Hartree): -460.151358
Enthalpy at 298.15 K (Hartree): -460.150414
Free energy at 298.15 K (Hartree): -460.193436
Heat capacity at 298.15 K (cal/mol K): 31.582
Atomization energy at 0 K (kcal/mol): -1808.9785526371
Atomization energy at 298.15 K (kcal/mol): -1820.5096580211
Atomization enthalpy at 298.15 K (kcal/mol): -1831.1785660391
Atomization free energy at 298.15 K (kcal/mol): -1680.2607690121