Molecule SMILES: C1OCC2=CCOCC12
Rotational constants A, B, C (GHz): 3.46086, 1.38649, 1.0475
Dipole moment mu (Debye): 1.0171
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1131.5435
Zero-point vibrational energy (Hartree): 0.162086
Internal energy at 0 K (Hartree): -423.030497
Internal energy at 298.15 K (Hartree): -423.023089
Enthalpy at 298.15 K (Hartree): -423.022145
Free energy at 298.15 K (Hartree): -423.062432
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1864.4578783451
Atomization energy at 298.15 K (kcal/mol): -1876.6961863721
Atomization enthalpy at 298.15 K (kcal/mol): -1887.3650943901
Atomization free energy at 298.15 K (kcal/mol): -1734.986456411