Molecule SMILES: CC12CC(O)C3OC1C23
Rotational constants A, B, C (GHz): 3.10632, 1.58109, 1.28152
Dipole moment mu (Debye): 2.5137
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1028.491
Zero-point vibrational energy (Hartree): 0.160147
Internal energy at 0 K (Hartree): -422.994173
Internal energy at 298.15 K (Hartree): -422.986569
Enthalpy at 298.15 K (Hartree): -422.985625
Free energy at 298.15 K (Hartree): -423.025868
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1841.6642414291
Atomization energy at 298.15 K (kcal/mol): -1853.779557692
Atomization enthalpy at 298.15 K (kcal/mol): -1864.4484657101
Atomization free energy at 298.15 K (kcal/mol): -1712.042217335