Molecule SMILES: COC1CCC2COC12
Rotational constants A, B, C (GHz): 3.12991, 1.29493, 1.05623
Dipole moment mu (Debye): 2.6226
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1209.6955
Zero-point vibrational energy (Hartree): 0.183632
Internal energy at 0 K (Hartree): -424.208078
Internal energy at 298.15 K (Hartree): -424.199603
Enthalpy at 298.15 K (Hartree): -424.198659
Free energy at 298.15 K (Hartree): -424.241535
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -1975.5489341601
Atomization energy at 298.15 K (kcal/mol): -1988.8947955721
Atomization enthalpy at 298.15 K (kcal/mol): -2000.7496956
Atomization free energy at 298.15 K (kcal/mol): -1833.6616191521