Molecule SMILES: c1cn2c(n1)[nH]nn2
Rotational constants A, B, C (GHz): 5.71768, 2.3849, 1.68293
Dipole moment mu (Debye): 0.6669
Isotropic polarizability alpha (Bohr^3): 57.44
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 676.3168
Zero-point vibrational energy (Hartree): 0.076037
Internal energy at 0 K (Hartree): -389.740844
Internal energy at 298.15 K (Hartree): -389.735657
Enthalpy at 298.15 K (Hartree): -389.734713
Free energy at 298.15 K (Hartree): -389.769962
Heat capacity at 298.15 K (cal/mol K): 20.023
Atomization energy at 0 K (kcal/mol): -1117.219533636
Atomization energy at 298.15 K (kcal/mol): -1123.740607164
Atomization enthalpy at 298.15 K (kcal/mol): -1129.666174651
Atomization free energy at 298.15 K (kcal/mol): -1040.877416205