Molecule SMILES: OCC12CCCCC1O2
Rotational constants A, B, C (GHz): 3.18082, 1.2316, 1.03302
Dipole moment mu (Debye): 1.9848
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1224.2187
Zero-point vibrational energy (Hartree): 0.18412
Internal energy at 0 K (Hartree): -424.229631
Internal energy at 298.15 K (Hartree): -424.221112
Enthalpy at 298.15 K (Hartree): -424.220168
Free energy at 298.15 K (Hartree): -424.262829
Heat capacity at 298.15 K (cal/mol K): 33.196
Atomization energy at 0 K (kcal/mol): -1989.0736356371
Atomization energy at 298.15 K (kcal/mol): -2002.3918866531
Atomization enthalpy at 298.15 K (kcal/mol): -2014.246786681
Atomization free energy at 298.15 K (kcal/mol): -1847.0237957981