Molecule SMILES: CC1COC11CCCC1
Rotational constants A, B, C (GHz): 2.87885, 1.28305, 1.12282
Dipole moment mu (Debye): 1.6266
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1229.0443
Zero-point vibrational energy (Hartree): 0.206878
Internal energy at 0 K (Hartree): -388.298686
Internal energy at 298.15 K (Hartree): -388.289688
Enthalpy at 298.15 K (Hartree): -388.288743
Free energy at 298.15 K (Hartree): -388.333399
Heat capacity at 298.15 K (cal/mol K): 34.327
Atomization energy at 0 K (kcal/mol): -2168.739502481
Atomization energy at 298.15 K (kcal/mol): -2183.534909683
Atomization enthalpy at 298.15 K (kcal/mol): -2196.575174212
Atomization free energy at 298.15 K (kcal/mol): -2014.525400677