Molecule SMILES: OC1(CCOC1)C1CO1
Rotational constants A, B, C (GHz): 3.06906, 1.23747, 1.16097
Dipole moment mu (Debye): 0.9876
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1136.0789
Zero-point vibrational energy (Hartree): 0.159379
Internal energy at 0 K (Hartree): -460.135495
Internal energy at 298.15 K (Hartree): -460.127061
Enthalpy at 298.15 K (Hartree): -460.126116
Free energy at 298.15 K (Hartree): -460.168855
Heat capacity at 298.15 K (cal/mol K): 31.921
Atomization energy at 0 K (kcal/mol): -1793.6692155641
Atomization energy at 298.15 K (kcal/mol): -1805.263071848
Atomization enthalpy at 298.15 K (kcal/mol): -1815.931352357
Atomization free energy at 298.15 K (kcal/mol): -1664.8359702831