Molecule SMILES: CC12CC1C1(O)C(O)C21
Rotational constants A, B, C (GHz): 2.35569, 1.54957, 1.24858
Dipole moment mu (Debye): 1.6243
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1094.471
Zero-point vibrational energy (Hartree): 0.157182
Internal energy at 0 K (Hartree): -422.943439
Internal energy at 298.15 K (Hartree): -422.934658
Enthalpy at 298.15 K (Hartree): -422.933713
Free energy at 298.15 K (Hartree): -422.976044
Heat capacity at 298.15 K (cal/mol K): 34.783
Atomization energy at 0 K (kcal/mol): -1809.8281998231
Atomization energy at 298.15 K (kcal/mol): -1821.2049379931
Atomization enthalpy at 298.15 K (kcal/mol): -1831.8732185021
Atomization free energy at 298.15 K (kcal/mol): -1680.7772089191