Molecule SMILES: C1NC2C1N1C=NC=C21
Rotational constants A, B, C (GHz): 4.2059, 1.51676, 1.30482
Dipole moment mu (Debye): 2.8808
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 958.1857
Zero-point vibrational energy (Hartree): 0.128782
Internal energy at 0 K (Hartree): -396.894229
Internal energy at 298.15 K (Hartree): -396.887851
Enthalpy at 298.15 K (Hartree): -396.886907
Free energy at 298.15 K (Hartree): -396.925199
Heat capacity at 298.15 K (cal/mol K): 25.169
Atomization energy at 0 K (kcal/mol): -1606.487673427
Atomization energy at 298.15 K (kcal/mol): -1616.706029983
Atomization enthalpy at 298.15 K (kcal/mol): -1625.595949986
Atomization free energy at 298.15 K (kcal/mol): -1496.054874553