Molecule SMILES: C1OC2OC3CC1C2C3
Rotational constants A, B, C (GHz): 2.88033, 2.01386, 1.75453
Dipole moment mu (Debye): 2.8439
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 867.8848
Zero-point vibrational energy (Hartree): 0.164392
Internal energy at 0 K (Hartree): -423.056108
Internal energy at 298.15 K (Hartree): -423.050013
Enthalpy at 298.15 K (Hartree): -423.049068
Free energy at 298.15 K (Hartree): -423.086384
Heat capacity at 298.15 K (cal/mol K): 26.184
Atomization energy at 0 K (kcal/mol): -1880.5290113441
Atomization energy at 298.15 K (kcal/mol): -1893.591238688
Atomization enthalpy at 298.15 K (kcal/mol): -1904.259519197
Atomization free energy at 298.15 K (kcal/mol): -1750.016551979