Molecule SMILES: NC1=CN=CC(=N)C=N1
Rotational constants A, B, C (GHz): 3.428, 1.37423, 0.99532
Dipole moment mu (Debye): 3.0815
Isotropic polarizability alpha (Bohr^3): 89.46
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.132
Electronic spatial extent r2 (Bohr^2): 1126.1229
Zero-point vibrational energy (Hartree): 0.114509
Internal energy at 0 K (Hartree): -412.993729
Internal energy at 298.15 K (Hartree): -412.986006
Enthalpy at 298.15 K (Hartree): -412.985062
Free energy at 298.15 K (Hartree): -413.026511
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1520.320647583
Atomization energy at 298.15 K (kcal/mol): -1528.805824281
Atomization enthalpy at 298.15 K (kcal/mol): -1537.102748279
Atomization free energy at 298.15 K (kcal/mol): -1417.402268984