Molecule SMILES: Cc1cc(ncc1O)O
Rotational constants A, B, C (GHz): 3.11144, 1.35295, 0.94852
Dipole moment mu (Debye): 2.5793
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1175.9675
Zero-point vibrational energy (Hartree): 0.124976
Internal energy at 0 K (Hartree): -437.961939
Internal energy at 298.15 K (Hartree): -437.95379
Enthalpy at 298.15 K (Hartree): -437.952846
Free energy at 298.15 K (Hartree): -437.994343
Heat capacity at 298.15 K (cal/mol K): 31.139
Atomization energy at 0 K (kcal/mol): -1673.175564893
Atomization energy at 298.15 K (kcal/mol): -1682.2826030101
Atomization enthalpy at 298.15 K (kcal/mol): -1691.1725230131
Atomization free energy at 298.15 K (kcal/mol): -1563.7467804191