Molecule SMILES: COC(C)C12CC1CC2
Rotational constants A, B, C (GHz): 2.82738, 1.12516, 1.01711
Dipole moment mu (Debye): 1.0538
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1336.961
Zero-point vibrational energy (Hartree): 0.204618
Internal energy at 0 K (Hartree): -388.256197
Internal energy at 298.15 K (Hartree): -388.246401
Enthalpy at 298.15 K (Hartree): -388.245456
Free energy at 298.15 K (Hartree): -388.291105
Heat capacity at 298.15 K (cal/mol K): 36.58
Atomization energy at 0 K (kcal/mol): -2142.07727258
Atomization energy at 298.15 K (kcal/mol): -2156.3719276001
Atomization enthalpy at 298.15 K (kcal/mol): -2169.412192129
Atomization free energy at 298.15 K (kcal/mol): -1987.9855350311