Molecule SMILES: OCC12C=CC3C1OC23
Rotational constants A, B, C (GHz): 2.84909, 1.70359, 1.26786
Dipole moment mu (Debye): 1.4276
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 992.0387
Zero-point vibrational energy (Hartree): 0.13566
Internal energy at 0 K (Hartree): -421.736399
Internal energy at 298.15 K (Hartree): -421.729032
Enthalpy at 298.15 K (Hartree): -421.728088
Free energy at 298.15 K (Hartree): -421.768189
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1680.2513563771
Atomization energy at 298.15 K (kcal/mol): -1690.7382867851
Atomization enthalpy at 298.15 K (kcal/mol): -1700.221202793
Atomization free energy at 298.15 K (kcal/mol): -1564.0599074101