Molecule SMILES: C1CC2OCCCCC12
Rotational constants A, B, C (GHz): 2.74558, 1.472, 1.07117
Dipole moment mu (Debye): 1.1095
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1201.0489
Zero-point vibrational energy (Hartree): 0.208878
Internal energy at 0 K (Hartree): -388.294178
Internal energy at 298.15 K (Hartree): -388.286107
Enthalpy at 298.15 K (Hartree): -388.285163
Free energy at 298.15 K (Hartree): -388.326631
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -2165.910691909
Atomization energy at 298.15 K (kcal/mol): -2181.287799954
Atomization enthalpy at 298.15 K (kcal/mol): -2194.328691992
Atomization free energy at 298.15 K (kcal/mol): -2010.278419765