Molecule SMILES: CC1C2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.68861, 2.53507, 1.86037
Dipole moment mu (Debye): 1.0865
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 808.9762
Zero-point vibrational energy (Hartree): 0.153525
Internal energy at 0 K (Hartree): -347.754157
Internal energy at 298.15 K (Hartree): -347.746769
Enthalpy at 298.15 K (Hartree): -347.745825
Free energy at 298.15 K (Hartree): -347.7853
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1731.5759449961
Atomization energy at 298.15 K (kcal/mol): -1742.938250459
Atomization enthalpy at 298.15 K (kcal/mol): -1753.014789981
Atomization free energy at 298.15 K (kcal/mol): -1610.9906780111