Molecule SMILES: OC1COCCC11CO1
Rotational constants A, B, C (GHz): 2.4259, 1.62554, 1.2945
Dipole moment mu (Debye): 1.097
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1043.6837
Zero-point vibrational energy (Hartree): 0.160284
Internal energy at 0 K (Hartree): -460.144503
Internal energy at 298.15 K (Hartree): -460.136513
Enthalpy at 298.15 K (Hartree): -460.135569
Free energy at 298.15 K (Hartree): -460.176784
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1799.3218166361
Atomization energy at 298.15 K (kcal/mol): -1811.194286916
Atomization enthalpy at 298.15 K (kcal/mol): -1821.863194934
Atomization free energy at 298.15 K (kcal/mol): -1669.811489144