Molecule SMILES: O=C1C2C3C4NC1C4N23
Rotational constants A, B, C (GHz): 3.06717, 2.13804, 1.64542
Dipole moment mu (Debye): 3.611
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 814.2282
Zero-point vibrational energy (Hartree): 0.115741
Internal energy at 0 K (Hartree): -416.743824
Internal energy at 298.15 K (Hartree): -416.738046
Enthalpy at 298.15 K (Hartree): -416.737102
Free energy at 298.15 K (Hartree): -416.773818
Heat capacity at 298.15 K (cal/mol K): 24.228
Atomization energy at 0 K (kcal/mol): -1524.3781207771
Atomization energy at 298.15 K (kcal/mol): -1534.0844299891
Atomization enthalpy at 298.15 K (kcal/mol): -1542.381353987
Atomization free energy at 298.15 K (kcal/mol): -1420.0704372521