Molecule SMILES: OCC1C2OCC=CC12
Rotational constants A, B, C (GHz): 2.66641, 1.4578, 1.27603
Dipole moment mu (Debye): 2.9123
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1072.7996
Zero-point vibrational energy (Hartree): 0.160877
Internal energy at 0 K (Hartree): -423.002879
Internal energy at 298.15 K (Hartree): -422.994885
Enthalpy at 298.15 K (Hartree): -422.993941
Free energy at 298.15 K (Hartree): -423.035555
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1847.1273347831
Atomization energy at 298.15 K (kcal/mol): -1858.9979225361
Atomization enthalpy at 298.15 K (kcal/mol): -1869.666830554
Atomization free energy at 298.15 K (kcal/mol): -1718.120897018