Molecule SMILES: c1c2c(cn[nH]2)[nH]n1
Rotational constants A, B, C (GHz): 5.70091, 2.17039, 1.57194
Dipole moment mu (Debye): 0.0005
Isotropic polarizability alpha (Bohr^3): 60.98
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 722.5761
Zero-point vibrational energy (Hartree): 0.089037
Internal energy at 0 K (Hartree): -373.705404
Internal energy at 298.15 K (Hartree): -373.699893
Enthalpy at 298.15 K (Hartree): -373.698948
Free energy at 298.15 K (Hartree): -373.734759
Heat capacity at 298.15 K (cal/mol K): 21.439
Atomization energy at 0 K (kcal/mol): -1243.58478602
Atomization energy at 298.15 K (kcal/mol): -1250.791726885
Atomization enthalpy at 298.15 K (kcal/mol): -1257.309662868
Atomization free energy at 298.15 K (kcal/mol): -1161.014014255