Molecule SMILES: c1[nH]c2c(n1)[nH]nn2
Rotational constants A, B, C (GHz): 5.6628, 2.3173, 1.64439
Dipole moment mu (Debye): 2.9972
Isotropic polarizability alpha (Bohr^3): 57.25
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 685.7505
Zero-point vibrational energy (Hartree): 0.076981
Internal energy at 0 K (Hartree): -389.760779
Internal energy at 298.15 K (Hartree): -389.755583
Enthalpy at 298.15 K (Hartree): -389.754639
Free energy at 298.15 K (Hartree): -389.789897
Heat capacity at 298.15 K (cal/mol K): 20.159
Atomization energy at 0 K (kcal/mol): -1129.728925551
Atomization energy at 298.15 K (kcal/mol): -1136.244351498
Atomization enthalpy at 298.15 K (kcal/mol): -1142.169918985
Atomization free energy at 298.15 K (kcal/mol): -1053.38680812