Molecule SMILES: c1cn2c(cn1)cnn2
Rotational constants A, B, C (GHz): 4.27052, 1.72236, 1.22735
Dipole moment mu (Debye): 2.3174
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 908.1911
Zero-point vibrational energy (Hartree): 0.09386
Internal energy at 0 K (Hartree): -411.816553
Internal energy at 298.15 K (Hartree): -411.810889
Enthalpy at 298.15 K (Hartree): -411.809944
Free energy at 298.15 K (Hartree): -411.846565
Heat capacity at 298.15 K (cal/mol K): 22.47
Atomization energy at 0 K (kcal/mol): -1409.483732913
Atomization energy at 298.15 K (kcal/mol): -1417.483845154
Atomization enthalpy at 298.15 K (kcal/mol): -1424.594149633
Atomization free energy at 298.15 K (kcal/mol): -1318.198116156