Molecule SMILES: C1NC11CN2N=CC=C12
Rotational constants A, B, C (GHz): 4.40534, 1.33623, 1.11627
Dipole moment mu (Debye): 2.6289
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1064.1997
Zero-point vibrational energy (Hartree): 0.127479
Internal energy at 0 K (Hartree): -396.878346
Internal energy at 298.15 K (Hartree): -396.871441
Enthalpy at 298.15 K (Hartree): -396.870497
Free energy at 298.15 K (Hartree): -396.909939
Heat capacity at 298.15 K (cal/mol K): 26.659
Atomization energy at 0 K (kcal/mol): -1596.52094798
Atomization energy at 298.15 K (kcal/mol): -1606.408607293
Atomization enthalpy at 298.15 K (kcal/mol): -1615.298527296
Atomization free energy at 298.15 K (kcal/mol): -1486.479087213