Molecule SMILES: Cc1c(c(c[nH]1)N)O
Rotational constants A, B, C (GHz): 3.39234, 1.9427, 1.25318
Dipole moment mu (Debye): 2.8618
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.1748
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 943.9948
Zero-point vibrational energy (Hartree): 0.131165
Internal energy at 0 K (Hartree): -379.950989
Internal energy at 298.15 K (Hartree): -379.942523
Enthalpy at 298.15 K (Hartree): -379.941579
Free energy at 298.15 K (Hartree): -379.983612
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1557.881453796
Atomization energy at 298.15 K (kcal/mol): -1566.788944051
Atomization enthalpy at 298.15 K (kcal/mol): -1575.679491563
Atomization free energy at 298.15 K (kcal/mol): -1450.979648065