Molecule SMILES: CC1CC2OC2C1O
Rotational constants A, B, C (GHz): 3.20105, 2.1117, 1.5466
Dipole moment mu (Debye): 2.3926
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 865.4435
Zero-point vibrational energy (Hartree): 0.154679
Internal energy at 0 K (Hartree): -384.932659
Internal energy at 298.15 K (Hartree): -384.925285
Enthalpy at 298.15 K (Hartree): -384.92434
Free energy at 298.15 K (Hartree): -384.964254
Heat capacity at 298.15 K (cal/mol K): 28.767
Atomization energy at 0 K (kcal/mol): -1706.9117037511
Atomization energy at 298.15 K (kcal/mol): -1718.282166831
Atomization enthalpy at 298.15 K (kcal/mol): -1728.358078844
Atomization free energy at 298.15 K (kcal/mol): -1586.354047162