Molecule SMILES: c1c(c(n[nH]1)N=CN)N
Rotational constants A, B, C (GHz): 3.33033, 1.11379, 0.83722
Dipole moment mu (Debye): 1.7605
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.1759
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1313.8521
Zero-point vibrational energy (Hartree): 0.126637
Internal energy at 0 K (Hartree): -430.268096
Internal energy at 298.15 K (Hartree): -430.259293
Enthalpy at 298.15 K (Hartree): -430.258349
Free energy at 298.15 K (Hartree): -430.301817
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1543.541618128
Atomization energy at 298.15 K (kcal/mol): -1552.237010341
Atomization enthalpy at 298.15 K (kcal/mol): -1561.126930344
Atomization free energy at 298.15 K (kcal/mol): -1434.218882675