Molecule SMILES: O=C1NC2C3NC3C2O1
Rotational constants A, B, C (GHz): 3.587, 1.56162, 1.49589
Dipole moment mu (Debye): 6.2789
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 900.0868
Zero-point vibrational energy (Hartree): 0.115562
Internal energy at 0 K (Hartree): -453.940685
Internal energy at 298.15 K (Hartree): -453.934266
Enthalpy at 298.15 K (Hartree): -453.933321
Free energy at 298.15 K (Hartree): -453.971513
Heat capacity at 298.15 K (cal/mol K): 25.752
Atomization energy at 0 K (kcal/mol): -1511.234317263
Atomization energy at 298.15 K (kcal/mol): -1520.537765697
Atomization enthalpy at 298.15 K (kcal/mol): -1528.834062186
Atomization free energy at 298.15 K (kcal/mol): -1407.193952572