Molecule SMILES: Cc1cc(c(o1)O)NC
Rotational constants A, B, C (GHz): 2.51405, 1.28438, 0.87555
Dipole moment mu (Debye): 0.5963
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1329.5892
Zero-point vibrational energy (Hartree): 0.146466
Internal energy at 0 K (Hartree): -439.105451
Internal energy at 298.15 K (Hartree): -439.095832
Enthalpy at 298.15 K (Hartree): -439.094888
Free energy at 298.15 K (Hartree): -439.140298
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -1762.888016587
Atomization energy at 298.15 K (kcal/mol): -1772.849721962
Atomization enthalpy at 298.15 K (kcal/mol): -1782.9256339751
Atomization free energy at 298.15 K (kcal/mol): -1641.621274828