Molecule SMILES: COc1ncc(nn1)O
Rotational constants A, B, C (GHz): 5.10779, 1.10663, 0.9148
Dipole moment mu (Debye): 0.7513
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1197.9488
Zero-point vibrational energy (Hartree): 0.101611
Internal energy at 0 K (Hartree): -470.019427
Internal energy at 298.15 K (Hartree): -470.011861
Enthalpy at 298.15 K (Hartree): -470.010917
Free energy at 298.15 K (Hartree): -470.051703
Heat capacity at 298.15 K (cal/mol K): 27.81
Atomization energy at 0 K (kcal/mol): -1412.0414595971
Atomization energy at 298.15 K (kcal/mol): -1419.735974955
Atomization enthalpy at 298.15 K (kcal/mol): -1427.439902948
Atomization free energy at 298.15 K (kcal/mol): -1315.287101905