Molecule SMILES: Cc1nc2n(n1)C=CC2
Rotational constants A, B, C (GHz): 5.14353, 1.31194, 1.059
Dipole moment mu (Debye): 2.6848
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1104.7875
Zero-point vibrational energy (Hartree): 0.126778
Internal energy at 0 K (Hartree): -396.9716
Internal energy at 298.15 K (Hartree): -396.964401
Enthalpy at 298.15 K (Hartree): -396.963457
Free energy at 298.15 K (Hartree): -397.003333
Heat capacity at 298.15 K (cal/mol K): 27.375
Atomization energy at 0 K (kcal/mol): -1655.038672266
Atomization energy at 298.15 K (kcal/mol): -1664.741843933
Atomization enthalpy at 298.15 K (kcal/mol): -1673.631763936
Atomization free energy at 298.15 K (kcal/mol): -1545.084662759