Molecule SMILES: CC12CC3CC1C2O3
Rotational constants A, B, C (GHz): 3.79827, 2.1182, 2.07867
Dipole moment mu (Debye): 1.4867
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0988
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 771.9361
Zero-point vibrational energy (Hartree): 0.156456
Internal energy at 0 K (Hartree): -347.810504
Internal energy at 298.15 K (Hartree): -347.80424
Enthalpy at 298.15 K (Hartree): -347.803296
Free energy at 298.15 K (Hartree): -347.840411
Heat capacity at 298.15 K (cal/mol K): 26.11
Atomization energy at 0 K (kcal/mol): -1766.934194619
Atomization energy at 298.15 K (kcal/mol): -1779.0018201981
Atomization enthalpy at 298.15 K (kcal/mol): -1789.07835972
Atomization free energy at 298.15 K (kcal/mol): -1645.5733265101