Molecule SMILES: Cc1nc2n(n1)nco2
Rotational constants A, B, C (GHz): 5.56418, 1.38316, 1.11545
Dipole moment mu (Debye): 1.8519
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1009.2293
Zero-point vibrational energy (Hartree): 0.091762
Internal energy at 0 K (Hartree): -448.930161
Internal energy at 298.15 K (Hartree): -448.923565
Enthalpy at 298.15 K (Hartree): -448.922621
Free energy at 298.15 K (Hartree): -448.961424
Heat capacity at 298.15 K (cal/mol K): 24.279
Atomization energy at 0 K (kcal/mol): -1344.097922622
Atomization energy at 298.15 K (kcal/mol): -1351.512568966
Atomization enthalpy at 298.15 K (kcal/mol): -1358.623500954
Atomization free energy at 298.15 K (kcal/mol): -1253.341295952