Molecule SMILES: C1OC11COCC11CO1
Rotational constants A, B, C (GHz): 2.11428, 2.0957, 1.27633
Dipole moment mu (Debye): 2.4575
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 996.3242
Zero-point vibrational energy (Hartree): 0.13543
Internal energy at 0 K (Hartree): -458.907845
Internal energy at 298.15 K (Hartree): -458.900084
Enthalpy at 298.15 K (Hartree): -458.89914
Free energy at 298.15 K (Hartree): -458.940601
Heat capacity at 298.15 K (cal/mol K): 29.203
Atomization energy at 0 K (kcal/mol): -1651.1594116281
Atomization energy at 298.15 K (kcal/mol): -1661.398475981
Atomization enthalpy at 298.15 K (kcal/mol): -1670.881391989
Atomization free energy at 298.15 K (kcal/mol): -1535.3181126831