Molecule SMILES: C1C2OC2C11COCO1
Rotational constants A, B, C (GHz): 3.95412, 1.30659, 1.21596
Dipole moment mu (Debye): 1.114
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1041.2907
Zero-point vibrational energy (Hartree): 0.136328
Internal energy at 0 K (Hartree): -458.913304
Internal energy at 298.15 K (Hartree): -458.905966
Enthalpy at 298.15 K (Hartree): -458.905022
Free energy at 298.15 K (Hartree): -458.945899
Heat capacity at 298.15 K (cal/mol K): 27.868
Atomization energy at 0 K (kcal/mol): -1654.5849832591
Atomization energy at 298.15 K (kcal/mol): -1665.0894839191
Atomization enthalpy at 298.15 K (kcal/mol): -1674.572399927
Atomization free energy at 298.15 K (kcal/mol): -1538.642655365