Molecule SMILES: CC(C)C12CCC1(C)O2
Rotational constants A, B, C (GHz): 2.45805, 1.4281, 1.06501
Dipole moment mu (Debye): 1.7162
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1254.0125
Zero-point vibrational energy (Hartree): 0.203656
Internal energy at 0 K (Hartree): -388.276394
Internal energy at 298.15 K (Hartree): -388.266482
Enthalpy at 298.15 K (Hartree): -388.265538
Free energy at 298.15 K (Hartree): -388.310696
Heat capacity at 298.15 K (cal/mol K): 37.948
Atomization energy at 0 K (kcal/mol): -2154.751071853
Atomization energy at 298.15 K (kcal/mol): -2168.9729358291
Atomization enthalpy at 298.15 K (kcal/mol): -2182.013827867
Atomization free energy at 298.15 K (kcal/mol): -2000.2790638501