Molecule SMILES: CC1OC2C3CC(O3)C12
Rotational constants A, B, C (GHz): 3.28414, 1.65316, 1.4787
Dipole moment mu (Debye): 2.6479
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 960.8653
Zero-point vibrational energy (Hartree): 0.161146
Internal energy at 0 K (Hartree): -422.984302
Internal energy at 298.15 K (Hartree): -422.977331
Enthalpy at 298.15 K (Hartree): -422.976387
Free energy at 298.15 K (Hartree): -423.015361
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1835.4701000901
Atomization energy at 298.15 K (kcal/mol): -1847.9826295501
Atomization enthalpy at 298.15 K (kcal/mol): -1858.651537568
Atomization free energy at 298.15 K (kcal/mol): -1705.4489802721