Molecule SMILES: c1c2c([nH]n1)nc([nH]2)O
Rotational constants A, B, C (GHz): 5.53351, 1.30434, 1.05554
Dipole moment mu (Debye): 2.6762
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1023.1915
Zero-point vibrational energy (Hartree): 0.093686
Internal energy at 0 K (Hartree): -448.958651
Internal energy at 298.15 K (Hartree): -448.952039
Enthalpy at 298.15 K (Hartree): -448.951095
Free energy at 298.15 K (Hartree): -448.989408
Heat capacity at 298.15 K (cal/mol K): 25.81
Atomization energy at 0 K (kcal/mol): -1361.975654032
Atomization energy at 298.15 K (kcal/mol): -1369.380260232
Atomization enthalpy at 298.15 K (kcal/mol): -1376.49119222
Atomization free energy at 298.15 K (kcal/mol): -1270.9015078081