Molecule SMILES: c1[nH]c2c(n1)nc([nH]2)O
Rotational constants A, B, C (GHz): 5.42532, 1.33284, 1.07096
Dipole moment mu (Debye): 5.4483
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1013.8836
Zero-point vibrational energy (Hartree): 0.092816
Internal energy at 0 K (Hartree): -448.965694
Internal energy at 298.15 K (Hartree): -448.95881
Enthalpy at 298.15 K (Hartree): -448.957866
Free energy at 298.15 K (Hartree): -448.996869
Heat capacity at 298.15 K (cal/mol K): 26.337
Atomization energy at 0 K (kcal/mol): -1366.395199919
Atomization energy at 298.15 K (kcal/mol): -1373.6291236711
Atomization enthalpy at 298.15 K (kcal/mol): -1380.740055659
Atomization free energy at 298.15 K (kcal/mol): -1275.583352457