Molecule SMILES: C1C=CC2OCCCC12
Rotational constants A, B, C (GHz): 3.16545, 1.47924, 1.07266
Dipole moment mu (Debye): 1.3776
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1147.5682
Zero-point vibrational energy (Hartree): 0.186289
Internal energy at 0 K (Hartree): -387.107872
Internal energy at 298.15 K (Hartree): -387.100634
Enthalpy at 298.15 K (Hartree): -387.09969
Free energy at 298.15 K (Hartree): -387.139189
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -2049.344620069
Atomization energy at 298.15 K (kcal/mol): -2063.4673376231
Atomization enthalpy at 298.15 K (kcal/mol): -2075.322237651
Atomization free energy at 298.15 K (kcal/mol): -1906.370459473