Molecule SMILES: C1OC2C3C4N3C=NC124
Rotational constants A, B, C (GHz): 3.663, 2.0152, 1.62367
Dipole moment mu (Debye): 0.6935
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 809.4552
Zero-point vibrational energy (Hartree): 0.114882
Internal energy at 0 K (Hartree): -416.71641
Internal energy at 298.15 K (Hartree): -416.710611
Enthalpy at 298.15 K (Hartree): -416.709667
Free energy at 298.15 K (Hartree): -416.746245
Heat capacity at 298.15 K (cal/mol K): 24.271
Atomization energy at 0 K (kcal/mol): -1507.175589051
Atomization energy at 298.15 K (kcal/mol): -1516.868720574
Atomization enthalpy at 298.15 K (kcal/mol): -1525.165644572
Atomization free energy at 298.15 K (kcal/mol): -1402.768131595