Molecule SMILES: CCOCC1C2CCC12
Rotational constants A, B, C (GHz): 4.1439, 0.75212, 0.73658
Dipole moment mu (Debye): 0.7469
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1693.8149
Zero-point vibrational energy (Hartree): 0.205579
Internal energy at 0 K (Hartree): -388.252082
Internal energy at 298.15 K (Hartree): -388.242527
Enthalpy at 298.15 K (Hartree): -388.241583
Free energy at 298.15 K (Hartree): -388.28762
Heat capacity at 298.15 K (cal/mol K): 35.287
Atomization energy at 0 K (kcal/mol): -2139.495073045
Atomization energy at 298.15 K (kcal/mol): -2153.940957734
Atomization enthalpy at 298.15 K (kcal/mol): -2166.981849772
Atomization free energy at 298.15 K (kcal/mol): -1985.798666166