Molecule SMILES: CC12CC3OCC1OC23
Rotational constants A, B, C (GHz): 2.81015, 1.8471, 1.61487
Dipole moment mu (Debye): 2.3418
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 925.9623
Zero-point vibrational energy (Hartree): 0.160902
Internal energy at 0 K (Hartree): -422.989383
Internal energy at 298.15 K (Hartree): -422.982384
Enthalpy at 298.15 K (Hartree): -422.98144
Free energy at 298.15 K (Hartree): -423.020257
Heat capacity at 298.15 K (cal/mol K): 29.104
Atomization energy at 0 K (kcal/mol): -1838.658473319
Atomization energy at 298.15 K (kcal/mol): -1851.1534325271
Atomization enthalpy at 298.15 K (kcal/mol): -1861.8223405451
Atomization free energy at 298.15 K (kcal/mol): -1708.521264336