Molecule SMILES: COC1CCOC11CC1
Rotational constants A, B, C (GHz): 2.30242, 1.545, 1.08523
Dipole moment mu (Debye): 2.0824
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1193.5435
Zero-point vibrational energy (Hartree): 0.182138
Internal energy at 0 K (Hartree): -424.204404
Internal energy at 298.15 K (Hartree): -424.195455
Enthalpy at 298.15 K (Hartree): -424.194511
Free energy at 298.15 K (Hartree): -424.238854
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1973.2434660941
Atomization energy at 298.15 K (kcal/mol): -1986.29188824
Atomization enthalpy at 298.15 K (kcal/mol): -1998.146788268
Atomization free energy at 298.15 K (kcal/mol): -1831.979267523