Molecule SMILES: CC12CCOC1(C)CO2
Rotational constants A, B, C (GHz): 2.00695, 1.90551, 1.56394
Dipole moment mu (Debye): 1.0257
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1022.7668
Zero-point vibrational energy (Hartree): 0.18214
Internal energy at 0 K (Hartree): -424.232147
Internal energy at 298.15 K (Hartree): -424.223508
Enthalpy at 298.15 K (Hartree): -424.222563
Free energy at 298.15 K (Hartree): -424.264746
Heat capacity at 298.15 K (cal/mol K): 33.985
Atomization energy at 0 K (kcal/mol): -1990.6524482811
Atomization energy at 298.15 K (kcal/mol): -2003.895398217
Atomization enthalpy at 298.15 K (kcal/mol): -2015.749670736
Atomization free energy at 298.15 K (kcal/mol): -1848.226730551