Molecule SMILES: Cc1nn2c(o1)nnn2
Rotational constants A, B, C (GHz): 5.71029, 1.38792, 1.12437
Dipole moment mu (Debye): 6.3961
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.296
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 986.4528
Zero-point vibrational energy (Hartree): 0.078945
Internal energy at 0 K (Hartree): -464.94226
Internal energy at 298.15 K (Hartree): -464.935784
Enthalpy at 298.15 K (Hartree): -464.93484
Free energy at 298.15 K (Hartree): -464.973351
Heat capacity at 298.15 K (cal/mol K): 23.615
Atomization energy at 0 K (kcal/mol): -1203.085982669
Atomization energy at 298.15 K (kcal/mol): -1209.68674984
Atomization enthalpy at 298.15 K (kcal/mol): -1216.204685823
Atomization free energy at 298.15 K (kcal/mol): -1118.598798418