Molecule SMILES: c1c(n2cnnc2[nH]1)O
Rotational constants A, B, C (GHz): 3.41758, 1.77763, 1.16977
Dipole moment mu (Debye): 7.1432
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 939.665
Zero-point vibrational energy (Hartree): 0.091602
Internal energy at 0 K (Hartree): -448.933455
Internal energy at 298.15 K (Hartree): -448.926443
Enthalpy at 298.15 K (Hartree): -448.925499
Free energy at 298.15 K (Hartree): -448.964716
Heat capacity at 298.15 K (cal/mol K): 26.529
Atomization energy at 0 K (kcal/mol): -1346.164937268
Atomization energy at 298.15 K (kcal/mol): -1353.318539868
Atomization enthalpy at 298.15 K (kcal/mol): -1360.429471856
Atomization free energy at 298.15 K (kcal/mol): -1255.40705558