Molecule SMILES: OCC1COC1C1CO1
Rotational constants A, B, C (GHz): 2.8027, 1.20932, 0.98873
Dipole moment mu (Debye): 1.8172
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1233.6303
Zero-point vibrational energy (Hartree): 0.158568
Internal energy at 0 K (Hartree): -460.105316
Internal energy at 298.15 K (Hartree): -460.096307
Enthalpy at 298.15 K (Hartree): -460.095363
Free energy at 298.15 K (Hartree): -460.139858
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1774.7316214531
Atomization energy at 298.15 K (kcal/mol): -1785.964660062
Atomization enthalpy at 298.15 K (kcal/mol): -1796.63356808
Atomization free energy at 298.15 K (kcal/mol): -1646.64009181