Molecule SMILES: C1OCC2CCCCC12
Rotational constants A, B, C (GHz): 3.05157, 1.34199, 0.99971
Dipole moment mu (Debye): 1.9365
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1236.4158
Zero-point vibrational energy (Hartree): 0.210257
Internal energy at 0 K (Hartree): -388.319739
Internal energy at 298.15 K (Hartree): -388.311897
Enthalpy at 298.15 K (Hartree): -388.310953
Free energy at 298.15 K (Hartree): -388.351936
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -2181.9504494581
Atomization energy at 298.15 K (kcal/mol): -2197.471257064
Atomization enthalpy at 298.15 K (kcal/mol): -2210.512149102
Atomization free energy at 298.15 K (kcal/mol): -2026.1575350101