Molecule SMILES: O=C1NCC2NC=NC12
Rotational constants A, B, C (GHz): 2.78885, 1.84698, 1.26435
Dipole moment mu (Debye): 6.3317
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 961.7311
Zero-point vibrational energy (Hartree): 0.128489
Internal energy at 0 K (Hartree): -434.117857
Internal energy at 298.15 K (Hartree): -434.110816
Enthalpy at 298.15 K (Hartree): -434.109871
Free energy at 298.15 K (Hartree): -434.14968
Heat capacity at 298.15 K (cal/mol K): 27.063
Atomization energy at 0 K (kcal/mol): -1610.140403316
Atomization energy at 298.15 K (kcal/mol): -1619.942093896
Atomization enthalpy at 298.15 K (kcal/mol): -1628.83138639
Atomization free energy at 298.15 K (kcal/mol): -1499.986845947