Molecule SMILES: CC1(COCC1(C)C)C
Rotational constants A, B, C (GHz): 1.79001, 1.74157, 1.4263
Dipole moment mu (Debye): 1.6695
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1151.5753
Zero-point vibrational energy (Hartree): 0.227834
Internal energy at 0 K (Hartree): -389.506351
Internal energy at 298.15 K (Hartree): -389.496081
Enthalpy at 298.15 K (Hartree): -389.495137
Free energy at 298.15 K (Hartree): -389.540639
Heat capacity at 298.15 K (cal/mol K): 39.97
Atomization energy at 0 K (kcal/mol): -2298.708539052
Atomization energy at 298.15 K (kcal/mol): -2314.4828602941
Atomization enthalpy at 298.15 K (kcal/mol): -2328.709744342
Atomization free energy at 298.15 K (kcal/mol): -2130.856784151