Molecule SMILES: C1C2C=CC11OCCC21
Rotational constants A, B, C (GHz): 3.44189, 1.71148, 1.46648
Dipole moment mu (Debye): 1.4274
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 944.9749
Zero-point vibrational energy (Hartree): 0.162097
Internal energy at 0 K (Hartree): -385.845732
Internal energy at 298.15 K (Hartree): -385.839066
Enthalpy at 298.15 K (Hartree): -385.838122
Free energy at 298.15 K (Hartree): -385.876843
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1885.192030723
Atomization energy at 298.15 K (kcal/mol): -1897.8965779371
Atomization enthalpy at 298.15 K (kcal/mol): -1908.565485955
Atomization free energy at 298.15 K (kcal/mol): -1755.4595650451