Molecule SMILES: C1C2CN=C3CN=C1N23
Rotational constants A, B, C (GHz): 2.95899, 2.3322, 1.55531
Dipole moment mu (Debye): 2.5318
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 842.128
Zero-point vibrational energy (Hartree): 0.12825
Internal energy at 0 K (Hartree): -396.890562
Internal energy at 298.15 K (Hartree): -396.884501
Enthalpy at 298.15 K (Hartree): -396.883557
Free energy at 298.15 K (Hartree): -396.92067
Heat capacity at 298.15 K (cal/mol K): 25.019
Atomization energy at 0 K (kcal/mol): -1604.186597924
Atomization energy at 298.15 K (kcal/mol): -1614.6038748331
Atomization enthalpy at 298.15 K (kcal/mol): -1623.493794836
Atomization free energy at 298.15 K (kcal/mol): -1493.212886292