Molecule SMILES: C1C2C3C4OCC2C4N13
Rotational constants A, B, C (GHz): 3.69007, 1.92901, 1.68737
Dipole moment mu (Debye): 1.8378
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 843.2369
Zero-point vibrational energy (Hartree): 0.15237
Internal energy at 0 K (Hartree): -401.897477
Internal energy at 298.15 K (Hartree): -401.891811
Enthalpy at 298.15 K (Hartree): -401.890867
Free energy at 298.15 K (Hartree): -401.92723
Heat capacity at 298.15 K (cal/mol K): 24.705
Atomization energy at 0 K (kcal/mol): -1769.058312584
Atomization energy at 298.15 K (kcal/mol): -1781.5011885451
Atomization enthalpy at 298.15 K (kcal/mol): -1791.577100558
Atomization free energy at 298.15 K (kcal/mol): -1644.851063651