Molecule SMILES: c1c2c([nH]n1)[nH]nn2
Rotational constants A, B, C (GHz): 5.75836, 2.23207, 1.60856
Dipole moment mu (Debye): 4.5115
Isotropic polarizability alpha (Bohr^3): 57.08
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 696.51
Zero-point vibrational energy (Hartree): 0.07628
Internal energy at 0 K (Hartree): -389.734638
Internal energy at 298.15 K (Hartree): -389.729179
Enthalpy at 298.15 K (Hartree): -389.728235
Free energy at 298.15 K (Hartree): -389.763987
Heat capacity at 298.15 K (cal/mol K): 20.81
Atomization energy at 0 K (kcal/mol): -1113.325212782
Atomization energy at 298.15 K (kcal/mol): -1119.675603862
Atomization enthalpy at 298.15 K (kcal/mol): -1125.601171349
Atomization free energy at 298.15 K (kcal/mol): -1037.12804993