Molecule SMILES: C1N=C2NC=NC3C1C23
Rotational constants A, B, C (GHz): 3.10622, 2.10834, 1.60816
Dipole moment mu (Debye): 1.358
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 841.4506
Zero-point vibrational energy (Hartree): 0.128677
Internal energy at 0 K (Hartree): -396.89731
Internal energy at 298.15 K (Hartree): -396.891287
Enthalpy at 298.15 K (Hartree): -396.890343
Free energy at 298.15 K (Hartree): -396.927363
Heat capacity at 298.15 K (cal/mol K): 25.31
Atomization energy at 0 K (kcal/mol): -1608.421028656
Atomization energy at 298.15 K (kcal/mol): -1618.862150907
Atomization enthalpy at 298.15 K (kcal/mol): -1627.75207091
Atomization free energy at 298.15 K (kcal/mol): -1497.412804029