Molecule SMILES: C1OC1C1CCOC1
Rotational constants A, B, C (GHz): 4.5032, 1.43407, 1.28923
Dipole moment mu (Debye): 1.9094
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 985.245
Zero-point vibrational energy (Hartree): 0.155411
Internal energy at 0 K (Hartree): -384.916373
Internal energy at 298.15 K (Hartree): -384.9089
Enthalpy at 298.15 K (Hartree): -384.907956
Free energy at 298.15 K (Hartree): -384.949451
Heat capacity at 298.15 K (cal/mol K): 27.2
Atomization energy at 0 K (kcal/mol): -1696.6920921771
Atomization energy at 298.15 K (kcal/mol): -1708.0004318661
Atomization enthalpy at 298.15 K (kcal/mol): -1718.076971388
Atomization free energy at 298.15 K (kcal/mol): -1577.065031435