Molecule SMILES: CC(C)C1OC2CCC12
Rotational constants A, B, C (GHz): 2.92691, 1.22579, 1.03656
Dipole moment mu (Debye): 1.5893
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1283.3755
Zero-point vibrational energy (Hartree): 0.205594
Internal energy at 0 K (Hartree): -388.267579
Internal energy at 298.15 K (Hartree): -388.258382
Enthalpy at 298.15 K (Hartree): -388.257438
Free energy at 298.15 K (Hartree): -388.301639
Heat capacity at 298.15 K (cal/mol K): 35.351
Atomization energy at 0 K (kcal/mol): -2149.2195800181
Atomization energy at 298.15 K (kcal/mol): -2163.890112929
Atomization enthalpy at 298.15 K (kcal/mol): -2176.931004967
Atomization free energy at 298.15 K (kcal/mol): -1994.5957148371