Molecule SMILES: C1CC2C3CC(O3)C12
Rotational constants A, B, C (GHz): 4.2043, 2.19362, 2.02144
Dipole moment mu (Debye): 1.6418
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 753.4161
Zero-point vibrational energy (Hartree): 0.157034
Internal energy at 0 K (Hartree): -347.770318
Internal energy at 298.15 K (Hartree): -347.76446
Enthalpy at 298.15 K (Hartree): -347.763516
Free energy at 298.15 K (Hartree): -347.799973
Heat capacity at 298.15 K (cal/mol K): 24.74
Atomization energy at 0 K (kcal/mol): -1741.717117945
Atomization energy at 298.15 K (kcal/mol): -1754.0395121781
Atomization enthalpy at 298.15 K (kcal/mol): -1764.1160517
Atomization free energy at 298.15 K (kcal/mol): -1620.1981175681