Molecule SMILES: OC1CC2C3CC(O3)C12
Rotational constants A, B, C (GHz): 3.14597, 1.71065, 1.49427
Dipole moment mu (Debye): 2.8503
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 941.2471
Zero-point vibrational energy (Hartree): 0.162261
Internal energy at 0 K (Hartree): -422.990135
Internal energy at 298.15 K (Hartree): -422.983473
Enthalpy at 298.15 K (Hartree): -422.982529
Free energy at 298.15 K (Hartree): -423.02089
Heat capacity at 298.15 K (cal/mol K): 28.368
Atomization energy at 0 K (kcal/mol): -1839.1303600871
Atomization energy at 298.15 K (kcal/mol): -1851.836789828
Atomization enthalpy at 298.15 K (kcal/mol): -1862.505697846
Atomization free energy at 298.15 K (kcal/mol): -1708.9184775331