Molecule SMILES: CC1CC(C)(O)C1
Rotational constants A, B, C (GHz): 4.892, 1.76411, 1.66978
Dipole moment mu (Debye): 1.3766
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 856.6259
Zero-point vibrational energy (Hartree): 0.170224
Internal energy at 0 K (Hartree): -310.919833
Internal energy at 298.15 K (Hartree): -310.911834
Enthalpy at 298.15 K (Hartree): -310.910889
Free energy at 298.15 K (Hartree): -310.951299
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1739.044557114
Atomization energy at 298.15 K (kcal/mol): -1750.9113798131
Atomization enthalpy at 298.15 K (kcal/mol): -1761.58091534
Atomization free energy at 298.15 K (kcal/mol): -1614.4181321691