Molecule SMILES: c1nnc2n1nc(o2)N
Rotational constants A, B, C (GHz): 5.6828, 1.39318, 1.11976
Dipole moment mu (Debye): 6.5213
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 972.6039
Zero-point vibrational energy (Hartree): 0.080636
Internal energy at 0 K (Hartree): -464.974906
Internal energy at 298.15 K (Hartree): -464.968533
Enthalpy at 298.15 K (Hartree): -464.967589
Free energy at 298.15 K (Hartree): -465.005554
Heat capacity at 298.15 K (cal/mol K): 24.463
Atomization energy at 0 K (kcal/mol): -1223.571641483
Atomization energy at 298.15 K (kcal/mol): -1230.237042081
Atomization enthalpy at 298.15 K (kcal/mol): -1236.754978064
Atomization free energy at 298.15 K (kcal/mol): -1138.806470745