Molecule SMILES: CC(C)C12CC(C)(C1)O2
Rotational constants A, B, C (GHz): 3.33965, 1.12893, 1.03257
Dipole moment mu (Debye): 1.5898
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1312.6957
Zero-point vibrational energy (Hartree): 0.203448
Internal energy at 0 K (Hartree): -388.248484
Internal energy at 298.15 K (Hartree): -388.238688
Enthalpy at 298.15 K (Hartree): -388.237744
Free energy at 298.15 K (Hartree): -388.282718
Heat capacity at 298.15 K (cal/mol K): 37.716
Atomization energy at 0 K (kcal/mol): -2137.2372956631
Atomization energy at 298.15 K (kcal/mol): -2151.5319506831
Atomization enthalpy at 298.15 K (kcal/mol): -2164.572842721
Atomization free energy at 298.15 K (kcal/mol): -1982.7226170481