Molecule SMILES: CC12CC1C1C(O)C21O
Rotational constants A, B, C (GHz): 2.3248, 1.71593, 1.2891
Dipole moment mu (Debye): 0.7113
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1053.8479
Zero-point vibrational energy (Hartree): 0.15717
Internal energy at 0 K (Hartree): -422.942863
Internal energy at 298.15 K (Hartree): -422.934003
Enthalpy at 298.15 K (Hartree): -422.933058
Free energy at 298.15 K (Hartree): -422.975562
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -1809.4667546391
Atomization energy at 298.15 K (kcal/mol): -1820.7939195981
Atomization enthalpy at 298.15 K (kcal/mol): -1831.4622001071
Atomization free energy at 298.15 K (kcal/mol): -1680.4747495811