Molecule SMILES: C1C2C3C4OCCC24N13
Rotational constants A, B, C (GHz): 3.78047, 1.68071, 1.45036
Dipole moment mu (Debye): 1.7091
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 930.3471
Zero-point vibrational energy (Hartree): 0.149559
Internal energy at 0 K (Hartree): -401.819754
Internal energy at 298.15 K (Hartree): -401.813147
Enthalpy at 298.15 K (Hartree): -401.812203
Free energy at 298.15 K (Hartree): -401.850745
Heat capacity at 298.15 K (cal/mol K): 26.934
Atomization energy at 0 K (kcal/mol): -1720.2864305771
Atomization energy at 298.15 K (kcal/mol): -1732.1388205691
Atomization enthalpy at 298.15 K (kcal/mol): -1742.214732582
Atomization free energy at 298.15 K (kcal/mol): -1596.856037786