Molecule SMILES: c1cc(=O)cc(nc1)O
Rotational constants A, B, C (GHz): 2.49481, 1.65062, 0.99338
Dipole moment mu (Debye): 4.4844
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.1005
HOMO-LUMO gap (Hartree): 0.1403
Electronic spatial extent r2 (Bohr^2): 1095.6295
Zero-point vibrational energy (Hartree): 0.102576
Internal energy at 0 K (Hartree): -436.728814
Internal energy at 298.15 K (Hartree): -436.721562
Enthalpy at 298.15 K (Hartree): -436.720618
Free energy at 298.15 K (Hartree): -436.761136
Heat capacity at 298.15 K (cal/mol K): 27.29
Atomization energy at 0 K (kcal/mol): -1527.2301491821
Atomization energy at 298.15 K (kcal/mol): -1535.1229573841
Atomization enthalpy at 298.15 K (kcal/mol): -1542.826885377
Atomization free energy at 298.15 K (kcal/mol): -1431.120870742