Molecule SMILES: OC1CN=C2NC=NC12
Rotational constants A, B, C (GHz): 2.96553, 1.81957, 1.33774
Dipole moment mu (Debye): 2.175
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 936.7941
Zero-point vibrational energy (Hartree): 0.127677
Internal energy at 0 K (Hartree): -434.079641
Internal energy at 298.15 K (Hartree): -434.072666
Enthalpy at 298.15 K (Hartree): -434.071722
Free energy at 298.15 K (Hartree): -434.110873
Heat capacity at 298.15 K (cal/mol K): 27.509
Atomization energy at 0 K (kcal/mol): -1586.159519372
Atomization energy at 298.15 K (kcal/mol): -1596.002625546
Atomization enthalpy at 298.15 K (kcal/mol): -1604.892545549
Atomization free energy at 298.15 K (kcal/mol): -1475.635104184