Molecule SMILES: CC12CC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.89423, 2.62899, 1.70513
Dipole moment mu (Debye): 1.3277
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 817.2771
Zero-point vibrational energy (Hartree): 0.153846
Internal energy at 0 K (Hartree): -347.755493
Internal energy at 298.15 K (Hartree): -347.748272
Enthalpy at 298.15 K (Hartree): -347.747328
Free energy at 298.15 K (Hartree): -347.78623
Heat capacity at 298.15 K (cal/mol K): 29.163
Atomization energy at 0 K (kcal/mol): -1732.4142970201
Atomization energy at 298.15 K (kcal/mol): -1743.8813964861
Atomization enthalpy at 298.15 K (kcal/mol): -1753.957936008
Atomization free energy at 298.15 K (kcal/mol): -1611.574261381