Molecule SMILES: O=CC12CC3C(OC1)C23
Rotational constants A, B, C (GHz): 3.2936, 1.5386, 1.29358
Dipole moment mu (Debye): 2.8106
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 984.7693
Zero-point vibrational energy (Hartree): 0.136771
Internal energy at 0 K (Hartree): -421.799038
Internal energy at 298.15 K (Hartree): -421.791923
Enthalpy at 298.15 K (Hartree): -421.790979
Free energy at 298.15 K (Hartree): -421.830755
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1719.5578926281
Atomization energy at 298.15 K (kcal/mol): -1730.202955304
Atomization enthalpy at 298.15 K (kcal/mol): -1739.685871312
Atomization free energy at 298.15 K (kcal/mol): -1603.320635504