Molecule SMILES: Cc1cc(c([nH]1)O)N
Rotational constants A, B, C (GHz): 3.67844, 1.67946, 1.16741
Dipole moment mu (Debye): 1.1412
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.164
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1002.9606
Zero-point vibrational energy (Hartree): 0.130441
Internal energy at 0 K (Hartree): -379.950357
Internal energy at 298.15 K (Hartree): -379.941679
Enthalpy at 298.15 K (Hartree): -379.940735
Free energy at 298.15 K (Hartree): -379.983116
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1557.484868108
Atomization energy at 298.15 K (kcal/mol): -1566.2593264551
Atomization enthalpy at 298.15 K (kcal/mol): -1575.149873967
Atomization free energy at 298.15 K (kcal/mol): -1450.668403601