Molecule SMILES: CC12CC(O)(CO1)CO2
Rotational constants A, B, C (GHz): 3.12178, 1.51026, 1.3853
Dipole moment mu (Debye): 1.461
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1009.2558
Zero-point vibrational energy (Hartree): 0.159311
Internal energy at 0 K (Hartree): -460.174003
Internal energy at 298.15 K (Hartree): -460.166004
Enthalpy at 298.15 K (Hartree): -460.16506
Free energy at 298.15 K (Hartree): -460.205827
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -1817.8333321361
Atomization energy at 298.15 K (kcal/mol): -1829.700154835
Atomization enthalpy at 298.15 K (kcal/mol): -1840.369062853
Atomization free energy at 298.15 K (kcal/mol): -1688.036233031