Molecule SMILES: c1c([nH]c2n1nnn2)O
Rotational constants A, B, C (GHz): 5.6515, 1.33388, 1.07917
Dipole moment mu (Debye): 7.5856
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 989.7822
Zero-point vibrational energy (Hartree): 0.079668
Internal energy at 0 K (Hartree): -464.963559
Internal energy at 298.15 K (Hartree): -464.956869
Enthalpy at 298.15 K (Hartree): -464.955925
Free energy at 298.15 K (Hartree): -464.994492
Heat capacity at 298.15 K (cal/mol K): 25.299
Atomization energy at 0 K (kcal/mol): -1216.45129686
Atomization energy at 298.15 K (kcal/mol): -1222.917777105
Atomization enthalpy at 298.15 K (kcal/mol): -1229.435713088
Atomization free energy at 298.15 K (kcal/mol): -1131.864966187