Molecule SMILES: CCC1OC2CCCC12
Rotational constants A, B, C (GHz): 2.94236, 1.22015, 1.11829
Dipole moment mu (Debye): 1.5608
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1250.0921
Zero-point vibrational energy (Hartree): 0.207852
Internal energy at 0 K (Hartree): -388.302363
Internal energy at 298.15 K (Hartree): -388.29381
Enthalpy at 298.15 K (Hartree): -388.292865
Free energy at 298.15 K (Hartree): -388.335553
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -2171.0468530741
Atomization energy at 298.15 K (kcal/mol): -2186.121501781
Atomization enthalpy at 298.15 K (kcal/mol): -2199.16176631
Atomization free energy at 298.15 K (kcal/mol): -2015.877055063