Molecule SMILES: CCC(C)CC1(O)CC1
Rotational constants A, B, C (GHz): 3.3822, 0.79014, 0.76996
Dipole moment mu (Debye): 1.2213
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1674.3823
Zero-point vibrational energy (Hartree): 0.226068
Internal energy at 0 K (Hartree): -389.483228
Internal energy at 298.15 K (Hartree): -389.471966
Enthalpy at 298.15 K (Hartree): -389.471022
Free energy at 298.15 K (Hartree): -389.519989
Heat capacity at 298.15 K (cal/mol K): 41.617
Atomization energy at 0 K (kcal/mol): -2284.1986484451
Atomization energy at 298.15 K (kcal/mol): -2299.3504807591
Atomization enthalpy at 298.15 K (kcal/mol): -2313.577364807
Atomization free energy at 298.15 K (kcal/mol): -2117.8987233011