Molecule SMILES: c1cc(n[nH]c1=O)O
Rotational constants A, B, C (GHz): 5.73297, 1.61213, 1.25829
Dipole moment mu (Debye): 3.0255
Isotropic polarizability alpha (Bohr^3): 59.81
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 866.5222
Zero-point vibrational energy (Hartree): 0.086164
Internal energy at 0 K (Hartree): -414.703352
Internal energy at 298.15 K (Hartree): -414.697149
Enthalpy at 298.15 K (Hartree): -414.696204
Free energy at 298.15 K (Hartree): -414.733638
Heat capacity at 298.15 K (cal/mol K): 23.808
Atomization energy at 0 K (kcal/mol): -1266.496394628
Atomization energy at 298.15 K (kcal/mol): -1273.2690992651
Atomization enthalpy at 298.15 K (kcal/mol): -1279.787035248
Atomization free energy at 298.15 K (kcal/mol): -1184.614000236