Molecule SMILES: CC12CC3(O)CC1(O)C23
Rotational constants A, B, C (GHz): 2.78693, 1.56941, 1.20035
Dipole moment mu (Debye): 0.9328
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1071.0233
Zero-point vibrational energy (Hartree): 0.157448
Internal energy at 0 K (Hartree): -422.975354
Internal energy at 298.15 K (Hartree): -422.966723
Enthalpy at 298.15 K (Hartree): -422.965779
Free energy at 298.15 K (Hartree): -423.007699
Heat capacity at 298.15 K (cal/mol K): 34.379
Atomization energy at 0 K (kcal/mol): -1829.8551495581
Atomization energy at 298.15 K (kcal/mol): -1841.326014078
Atomization enthalpy at 298.15 K (kcal/mol): -1851.994922096
Atomization free energy at 298.15 K (kcal/mol): -1700.641006314