Molecule SMILES: Cc1c(cc([nH]1)N)O
Rotational constants A, B, C (GHz): 3.62868, 1.68915, 1.16628
Dipole moment mu (Debye): 1.9917
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.1652
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 998.4169
Zero-point vibrational energy (Hartree): 0.130261
Internal energy at 0 K (Hartree): -379.952369
Internal energy at 298.15 K (Hartree): -379.9434
Enthalpy at 298.15 K (Hartree): -379.942456
Free energy at 298.15 K (Hartree): -379.986073
Heat capacity at 298.15 K (cal/mol K): 31.713
Atomization energy at 0 K (kcal/mol): -1558.747416216
Atomization energy at 298.15 K (kcal/mol): -1567.339269444
Atomization enthalpy at 298.15 K (kcal/mol): -1576.229816956
Atomization free energy at 298.15 K (kcal/mol): -1452.523947714