Molecule SMILES: c1c(ncc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 5.80756, 1.60241, 1.25589
Dipole moment mu (Debye): 2.8623
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1441
Electronic spatial extent r2 (Bohr^2): 867.6732
Zero-point vibrational energy (Hartree): 0.085892
Internal energy at 0 K (Hartree): -414.715899
Internal energy at 298.15 K (Hartree): -414.709641
Enthalpy at 298.15 K (Hartree): -414.708697
Free energy at 298.15 K (Hartree): -414.746214
Heat capacity at 298.15 K (cal/mol K): 23.999
Atomization energy at 0 K (kcal/mol): -1274.369750051
Atomization energy at 298.15 K (kcal/mol): -1281.107941693
Atomization enthalpy at 298.15 K (kcal/mol): -1287.626505185
Atomization free energy at 298.15 K (kcal/mol): -1192.50555342