Molecule SMILES: O=C1NC=C2NC=NC12
Rotational constants A, B, C (GHz): 3.3963, 1.67132, 1.16152
Dipole moment mu (Debye): 5.751
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 968.5573
Zero-point vibrational energy (Hartree): 0.103891
Internal energy at 0 K (Hartree): -432.893541
Internal energy at 298.15 K (Hartree): -432.886826
Enthalpy at 298.15 K (Hartree): -432.885882
Free energy at 298.15 K (Hartree): -432.924596
Heat capacity at 298.15 K (cal/mol K): 26.3
Atomization energy at 0 K (kcal/mol): -1469.722714386
Atomization energy at 298.15 K (kcal/mol): -1477.951867412
Atomization enthalpy at 298.15 K (kcal/mol): -1485.655795405
Atomization free energy at 298.15 K (kcal/mol): -1372.458191877