Molecule SMILES: CC12CC3(CCC3)C1O2
Rotational constants A, B, C (GHz): 3.98528, 1.13842, 1.06972
Dipole moment mu (Debye): 1.7844
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1233.5864
Zero-point vibrational energy (Hartree): 0.181862
Internal energy at 0 K (Hartree): -387.050478
Internal energy at 298.15 K (Hartree): -387.042003
Enthalpy at 298.15 K (Hartree): -387.041059
Free energy at 298.15 K (Hartree): -387.083317
Heat capacity at 298.15 K (cal/mol K): 33.343
Atomization energy at 0 K (kcal/mol): -2013.3293685231
Atomization energy at 298.15 K (kcal/mol): -2026.6758574441
Atomization enthalpy at 298.15 K (kcal/mol): -2038.530757472
Atomization free energy at 298.15 K (kcal/mol): -1871.3102766251