Molecule SMILES: C1N=CN2C=NC3C1C23
Rotational constants A, B, C (GHz): 3.04235, 2.15555, 1.73124
Dipole moment mu (Debye): 1.2832
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 813.6557
Zero-point vibrational energy (Hartree): 0.128658
Internal energy at 0 K (Hartree): -396.911602
Internal energy at 298.15 K (Hartree): -396.90559
Enthalpy at 298.15 K (Hartree): -396.904646
Free energy at 298.15 K (Hartree): -396.941752
Heat capacity at 298.15 K (cal/mol K): 24.832
Atomization energy at 0 K (kcal/mol): -1617.389387284
Atomization energy at 298.15 K (kcal/mol): -1627.837412134
Atomization enthalpy at 298.15 K (kcal/mol): -1636.727332137
Atomization free energy at 298.15 K (kcal/mol): -1506.44203103