Molecule SMILES: CC1OC2(C)CC1CO2
Rotational constants A, B, C (GHz): 2.70129, 1.63028, 1.42022
Dipole moment mu (Debye): 2.121
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1042.9283
Zero-point vibrational energy (Hartree): 0.183611
Internal energy at 0 K (Hartree): -424.252218
Internal energy at 298.15 K (Hartree): -424.244137
Enthalpy at 298.15 K (Hartree): -424.243193
Free energy at 298.15 K (Hartree): -424.284279
Heat capacity at 298.15 K (cal/mol K): 32.687
Atomization energy at 0 K (kcal/mol): -2003.2471814201
Atomization energy at 298.15 K (kcal/mol): -2016.8402813781
Atomization enthalpy at 298.15 K (kcal/mol): -2028.695181406
Atomization free energy at 298.15 K (kcal/mol): -1860.4838638481