Molecule SMILES: OC12C3C1C1OC3C21
Rotational constants A, B, C (GHz): 5.27541, 2.03095, 1.99946
Dipole moment mu (Debye): 1.9514
Isotropic polarizability alpha (Bohr^3): 59.01
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 695.3964
Zero-point vibrational energy (Hartree): 0.107869
Internal energy at 0 K (Hartree): -382.441763
Internal energy at 298.15 K (Hartree): -382.436215
Enthalpy at 298.15 K (Hartree): -382.43527
Free energy at 298.15 K (Hartree): -382.471018
Heat capacity at 298.15 K (cal/mol K): 23.242
Atomization energy at 0 K (kcal/mol): -1399.555285515
Atomization energy at 298.15 K (kcal/mol): -1408.5173690531
Atomization enthalpy at 298.15 K (kcal/mol): -1416.221297046
Atomization free energy at 298.15 K (kcal/mol): -1304.27118141