Molecule SMILES: C1C2NC2C2=C1N=CN2
Rotational constants A, B, C (GHz): 3.97143, 1.58849, 1.23697
Dipole moment mu (Debye): 4.0135
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 972.5603
Zero-point vibrational energy (Hartree): 0.129199
Internal energy at 0 K (Hartree): -396.936904
Internal energy at 298.15 K (Hartree): -396.930583
Enthalpy at 298.15 K (Hartree): -396.929638
Free energy at 298.15 K (Hartree): -396.967442
Heat capacity at 298.15 K (cal/mol K): 25.921
Atomization energy at 0 K (kcal/mol): -1633.2666200021
Atomization energy at 298.15 K (kcal/mol): -1643.5207445711
Atomization enthalpy at 298.15 K (kcal/mol): -1652.410037065
Atomization free energy at 298.15 K (kcal/mol): -1522.56273724