Molecule SMILES: CC12CC3(O)CC(O1)C23
Rotational constants A, B, C (GHz): 2.94317, 1.672, 1.312
Dipole moment mu (Debye): 1.0521
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1013.2494
Zero-point vibrational energy (Hartree): 0.158324
Internal energy at 0 K (Hartree): -422.986145
Internal energy at 298.15 K (Hartree): -422.978211
Enthalpy at 298.15 K (Hartree): -422.977267
Free energy at 298.15 K (Hartree): -423.017921
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -1836.6265991771
Atomization energy at 298.15 K (kcal/mol): -1848.53483747
Atomization enthalpy at 298.15 K (kcal/mol): -1859.203745488
Atomization free energy at 298.15 K (kcal/mol): -1707.055403312