Molecule SMILES: CC12CC1CC(O)CC2
Rotational constants A, B, C (GHz): 3.1303, 1.17891, 1.01568
Dipole moment mu (Debye): 1.4596
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1278.1367
Zero-point vibrational energy (Hartree): 0.207259
Internal energy at 0 K (Hartree): -388.300461
Internal energy at 298.15 K (Hartree): -388.291604
Enthalpy at 298.15 K (Hartree): -388.29066
Free energy at 298.15 K (Hartree): -388.333311
Heat capacity at 298.15 K (cal/mol K): 35.759
Atomization energy at 0 K (kcal/mol): -2169.853330956
Atomization energy at 298.15 K (kcal/mol): -2184.7372169271
Atomization enthalpy at 298.15 K (kcal/mol): -2197.778108965
Atomization free energy at 298.15 K (kcal/mol): -2014.4701798851