Molecule SMILES: N1C2C3OC4OC3C2C14
Rotational constants A, B, C (GHz): 3.09323, 2.25295, 2.19008
Dipole moment mu (Debye): 0.9842
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 738.9376
Zero-point vibrational energy (Hartree): 0.129576
Internal energy at 0 K (Hartree): -437.843556
Internal energy at 298.15 K (Hartree): -437.838556
Enthalpy at 298.15 K (Hartree): -437.837612
Free energy at 298.15 K (Hartree): -437.872681
Heat capacity at 298.15 K (cal/mol K): 22.563
Atomization energy at 0 K (kcal/mol): -1598.889166946
Atomization energy at 298.15 K (kcal/mol): -1609.972230904
Atomization enthalpy at 298.15 K (kcal/mol): -1618.862150907
Atomization free energy at 298.15 K (kcal/mol): -1487.402780461