Molecule SMILES: OC12C3NC3C1NC2=N
Rotational constants A, B, C (GHz): 2.50507, 1.84248, 1.53878
Dipole moment mu (Debye): 4.9741
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 917.562
Zero-point vibrational energy (Hartree): 0.124943
Internal energy at 0 K (Hartree): -433.982239
Internal energy at 298.15 K (Hartree): -433.974824
Enthalpy at 298.15 K (Hartree): -433.97388
Free energy at 298.15 K (Hartree): -434.013659
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1525.038887754
Atomization energy at 298.15 K (kcal/mol): -1534.605889968
Atomization enthalpy at 298.15 K (kcal/mol): -1543.495809971
Atomization free energy at 298.15 K (kcal/mol): -1414.632444258