Molecule SMILES: CC12OC3CC1C2C3O
Rotational constants A, B, C (GHz): 2.52405, 1.85472, 1.51025
Dipole moment mu (Debye): 1.8591
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 963.4185
Zero-point vibrational energy (Hartree): 0.161126
Internal energy at 0 K (Hartree): -423.032025
Internal energy at 298.15 K (Hartree): -423.024666
Enthalpy at 298.15 K (Hartree): -423.023721
Free energy at 298.15 K (Hartree): -423.063351
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1865.416712097
Atomization energy at 298.15 K (kcal/mol): -1877.6857680651
Atomization enthalpy at 298.15 K (kcal/mol): -1888.354048574
Atomization free energy at 298.15 K (kcal/mol): -1735.5631371821