Molecule SMILES: c1cncc(=O)cc1O
Rotational constants A, B, C (GHz): 2.4171, 1.66809, 0.9976
Dipole moment mu (Debye): 5.2259
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 1094.9272
Zero-point vibrational energy (Hartree): 0.101831
Internal energy at 0 K (Hartree): -436.716074
Internal energy at 298.15 K (Hartree): -436.708627
Enthalpy at 298.15 K (Hartree): -436.707683
Free energy at 298.15 K (Hartree): -436.748454
Heat capacity at 298.15 K (cal/mol K): 27.944
Atomization energy at 0 K (kcal/mol): -1519.2356845221
Atomization energy at 298.15 K (kcal/mol): -1527.006128469
Atomization enthalpy at 298.15 K (kcal/mol): -1534.710056462
Atomization free energy at 298.15 K (kcal/mol): -1423.162801604