Molecule SMILES: C1C2CCC3CC(O3)C12
Rotational constants A, B, C (GHz): 2.55739, 1.91052, 1.40835
Dipole moment mu (Debye): 1.5517
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 999.6457
Zero-point vibrational energy (Hartree): 0.186386
Internal energy at 0 K (Hartree): -387.073379
Internal energy at 298.15 K (Hartree): -387.066281
Enthalpy at 298.15 K (Hartree): -387.065337
Free energy at 298.15 K (Hartree): -387.104478
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -2027.6999521321
Atomization energy at 298.15 K (kcal/mol): -2041.9105209461
Atomization enthalpy at 298.15 K (kcal/mol): -2053.765420974
Atomization free energy at 298.15 K (kcal/mol): -1884.588994574