Molecule SMILES: C1OC2C3NC4C3OC124
Rotational constants A, B, C (GHz): 3.01594, 2.17411, 1.73506
Dipole moment mu (Debye): 0.4387
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 808.5116
Zero-point vibrational energy (Hartree): 0.126913
Internal energy at 0 K (Hartree): -437.762152
Internal energy at 298.15 K (Hartree): -437.756325
Enthalpy at 298.15 K (Hartree): -437.755381
Free energy at 298.15 K (Hartree): -437.792034
Heat capacity at 298.15 K (cal/mol K): 24.862
Atomization energy at 0 K (kcal/mol): -1547.8074243101
Atomization energy at 298.15 K (kcal/mol): -1558.371538325
Atomization enthalpy at 298.15 K (kcal/mol): -1567.261458328
Atomization free energy at 298.15 K (kcal/mol): -1436.796062138