Molecule SMILES: Cc1c(c[nH]c1N)O
Rotational constants A, B, C (GHz): 3.25124, 1.96766, 1.24341
Dipole moment mu (Debye): 2.0956
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 940.1575
Zero-point vibrational energy (Hartree): 0.130384
Internal energy at 0 K (Hartree): -379.950418
Internal energy at 298.15 K (Hartree): -379.941571
Enthalpy at 298.15 K (Hartree): -379.940627
Free energy at 298.15 K (Hartree): -379.983798
Heat capacity at 298.15 K (cal/mol K): 31.639
Atomization energy at 0 K (kcal/mol): -1557.523146157
Atomization energy at 298.15 K (kcal/mol): -1566.191555483
Atomization enthalpy at 298.15 K (kcal/mol): -1575.082102995
Atomization free energy at 298.15 K (kcal/mol): -1451.096364739