Molecule SMILES: c1c(c2c(o1)[nH]cn2)N
Rotational constants A, B, C (GHz): 3.3596, 1.70119, 1.13075
Dipole moment mu (Debye): 2.0875
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 989.0926
Zero-point vibrational energy (Hartree): 0.104421
Internal energy at 0 K (Hartree): -432.888327
Internal energy at 298.15 K (Hartree): -432.881349
Enthalpy at 298.15 K (Hartree): -432.880405
Free energy at 298.15 K (Hartree): -432.91941
Heat capacity at 298.15 K (cal/mol K): 27.438
Atomization energy at 0 K (kcal/mol): -1466.45088246
Atomization energy at 298.15 K (kcal/mol): -1474.515000619
Atomization enthalpy at 298.15 K (kcal/mol): -1482.218928612
Atomization free energy at 298.15 K (kcal/mol): -1369.203930203