Molecule SMILES: C1C2CCCOCCC12
Rotational constants A, B, C (GHz): 2.11123, 1.78467, 1.24603
Dipole moment mu (Debye): 1.1624
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1124.3529
Zero-point vibrational energy (Hartree): 0.209175
Internal energy at 0 K (Hartree): -388.273426
Internal energy at 298.15 K (Hartree): -388.265178
Enthalpy at 298.15 K (Hartree): -388.264234
Free energy at 298.15 K (Hartree): -388.306
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -2152.888625141
Atomization energy at 298.15 K (kcal/mol): -2168.1546640931
Atomization enthalpy at 298.15 K (kcal/mol): -2181.195556131
Atomization free energy at 298.15 K (kcal/mol): -1997.332281586