Molecule SMILES: c1conc1NC=N
Rotational constants A, B, C (GHz): 5.99294, 1.45434, 1.17033
Dipole moment mu (Debye): 2.2797
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 941.8885
Zero-point vibrational energy (Hartree): 0.097733
Internal energy at 0 K (Hartree): -394.776004
Internal energy at 298.15 K (Hartree): -394.769362
Enthalpy at 298.15 K (Hartree): -394.768418
Free energy at 298.15 K (Hartree): -394.807251
Heat capacity at 298.15 K (cal/mol K): 24.297
Atomization energy at 0 K (kcal/mol): -1299.815240001
Atomization energy at 298.15 K (kcal/mol): -1307.201020931
Atomization enthalpy at 298.15 K (kcal/mol): -1314.312580428
Atomization free energy at 298.15 K (kcal/mol): -1211.798317625