Molecule SMILES: OCC1=CC2C3OC2C13
Rotational constants A, B, C (GHz): 5.23824, 1.06949, 0.98706
Dipole moment mu (Debye): 2.6474
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1188.2396
Zero-point vibrational energy (Hartree): 0.13554
Internal energy at 0 K (Hartree): -421.736154
Internal energy at 298.15 K (Hartree): -421.728666
Enthalpy at 298.15 K (Hartree): -421.727722
Free energy at 298.15 K (Hartree): -421.768396
Heat capacity at 298.15 K (cal/mol K): 29.085
Atomization energy at 0 K (kcal/mol): -1680.0976166721
Atomization energy at 298.15 K (kcal/mol): -1690.508618491
Atomization enthalpy at 298.15 K (kcal/mol): -1699.9915344991
Atomization free energy at 298.15 K (kcal/mol): -1564.189801773