Molecule SMILES: CC12CC3CC1C3(C)O2
Rotational constants A, B, C (GHz): 2.697, 1.75317, 1.4459
Dipole moment mu (Debye): 1.3436
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0968
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1022.1327
Zero-point vibrational energy (Hartree): 0.182966
Internal energy at 0 K (Hartree): -387.071961
Internal energy at 298.15 K (Hartree): -387.064058
Enthalpy at 298.15 K (Hartree): -387.063114
Free energy at 298.15 K (Hartree): -387.103607
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -2026.8101443701
Atomization energy at 298.15 K (kcal/mol): -2040.5155684391
Atomization enthalpy at 298.15 K (kcal/mol): -2052.370468467
Atomization free energy at 298.15 K (kcal/mol): -1884.0424342351