Molecule SMILES: CC1OC11CCCOC1
Rotational constants A, B, C (GHz): 3.40277, 1.18604, 1.01401
Dipole moment mu (Debye): 2.6275
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1251.1112
Zero-point vibrational energy (Hartree): 0.183124
Internal energy at 0 K (Hartree): -424.222188
Internal energy at 298.15 K (Hartree): -424.213603
Enthalpy at 298.15 K (Hartree): -424.212659
Free energy at 298.15 K (Hartree): -424.25521
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1984.4030861501
Atomization energy at 298.15 K (kcal/mol): -1997.6799215721
Atomization enthalpy at 298.15 K (kcal/mol): -2009.5348216
Atomization free energy at 298.15 K (kcal/mol): -1842.242804727