Molecule SMILES: OCC1=C2CCC2OC1
Rotational constants A, B, C (GHz): 2.55891, 1.50443, 1.01484
Dipole moment mu (Debye): 2.2347
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1176.8553
Zero-point vibrational energy (Hartree): 0.159302
Internal energy at 0 K (Hartree): -422.988279
Internal energy at 298.15 K (Hartree): -422.979765
Enthalpy at 298.15 K (Hartree): -422.978821
Free energy at 298.15 K (Hartree): -423.021788
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -1837.965703383
Atomization energy at 298.15 K (kcal/mol): -1849.5099864561
Atomization enthalpy at 298.15 K (kcal/mol): -1860.178894474
Atomization free energy at 298.15 K (kcal/mol): -1709.4819806151