Molecule SMILES: Cn1cnn2c1ncn2
Rotational constants A, B, C (GHz): 3.54607, 1.80844, 1.20677
Dipole moment mu (Debye): 5.2591
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 949.6223
Zero-point vibrational energy (Hartree): 0.104982
Internal energy at 0 K (Hartree): -429.056153
Internal energy at 298.15 K (Hartree): -429.049322
Enthalpy at 298.15 K (Hartree): -429.048378
Free energy at 298.15 K (Hartree): -429.088045
Heat capacity at 298.15 K (cal/mol K): 24.73
Atomization energy at 0 K (kcal/mol): -1410.888098055
Atomization energy at 298.15 K (kcal/mol): -1419.043832528
Atomization enthalpy at 298.15 K (kcal/mol): -1426.747760521
Atomization free energy at 298.15 K (kcal/mol): -1313.788610413