Molecule SMILES: CC12CC3CC1(C)C2O3
Rotational constants A, B, C (GHz): 2.3574, 1.92838, 1.4688
Dipole moment mu (Debye): 1.5407
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1010.55
Zero-point vibrational energy (Hartree): 0.183958
Internal energy at 0 K (Hartree): -387.103438
Internal energy at 298.15 K (Hartree): -387.095498
Enthalpy at 298.15 K (Hartree): -387.094553
Free energy at 298.15 K (Hartree): -387.135231
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -2046.562245163
Atomization energy at 298.15 K (kcal/mol): -2060.2444513991
Atomization enthalpy at 298.15 K (kcal/mol): -2072.098723918
Atomization free energy at 298.15 K (kcal/mol): -1903.886778851