Molecule SMILES: CC1=NC(=N)C=NC=N1
Rotational constants A, B, C (GHz): 2.60842, 1.74209, 1.2063
Dipole moment mu (Debye): 2.295
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1020.9684
Zero-point vibrational energy (Hartree): 0.113525
Internal energy at 0 K (Hartree): -412.999992
Internal energy at 298.15 K (Hartree): -412.992253
Enthalpy at 298.15 K (Hartree): -412.991309
Free energy at 298.15 K (Hartree): -413.032296
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1524.25073645
Atomization energy at 298.15 K (kcal/mol): -1532.725873004
Atomization enthalpy at 298.15 K (kcal/mol): -1541.022797002
Atomization free energy at 298.15 K (kcal/mol): -1421.032408549