Molecule SMILES: C1OC2C3CC(O3)C=C12
Rotational constants A, B, C (GHz): 3.48222, 1.69174, 1.43924
Dipole moment mu (Debye): 1.6565
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 922.8204
Zero-point vibrational energy (Hartree): 0.138364
Internal energy at 0 K (Hartree): -421.7624
Internal energy at 298.15 K (Hartree): -421.756014
Enthalpy at 298.15 K (Hartree): -421.75507
Free energy at 298.15 K (Hartree): -421.792924
Heat capacity at 298.15 K (cal/mol K): 26.415
Atomization energy at 0 K (kcal/mol): -1696.5672178861
Atomization energy at 298.15 K (kcal/mol): -1707.669734623
Atomization enthalpy at 298.15 K (kcal/mol): -1717.152650631
Atomization free energy at 298.15 K (kcal/mol): -1579.5813425251