Molecule SMILES: Cc1ncc(cn1)O
Rotational constants A, B, C (GHz): 5.86019, 1.55137, 1.23599
Dipole moment mu (Debye): 2.1836
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 930.9622
Zero-point vibrational energy (Hartree): 0.108177
Internal energy at 0 K (Hartree): -378.781068
Internal energy at 298.15 K (Hartree): -378.773951
Enthalpy at 298.15 K (Hartree): -378.773007
Free energy at 298.15 K (Hartree): -378.813025
Heat capacity at 298.15 K (cal/mol K): 25.954
Atomization energy at 0 K (kcal/mol): -1451.597116921
Atomization energy at 298.15 K (kcal/mol): -1459.5740113291
Atomization enthalpy at 298.15 K (kcal/mol): -1467.278566831
Atomization free energy at 298.15 K (kcal/mol): -1357.648351968