Molecule SMILES: CCC1OC(C)C11CC1
Rotational constants A, B, C (GHz): 2.24674, 1.30779, 0.99988
Dipole moment mu (Debye): 1.532
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1334.2316
Zero-point vibrational energy (Hartree): 0.204325
Internal energy at 0 K (Hartree): -388.272345
Internal energy at 298.15 K (Hartree): -388.262525
Enthalpy at 298.15 K (Hartree): -388.261581
Free energy at 298.15 K (Hartree): -388.307108
Heat capacity at 298.15 K (cal/mol K): 36.983
Atomization energy at 0 K (kcal/mol): -2152.210287912
Atomization energy at 298.15 K (kcal/mol): -2166.489882716
Atomization enthalpy at 298.15 K (kcal/mol): -2179.530774754
Atomization free energy at 298.15 K (kcal/mol): -1998.027561558