Molecule SMILES: Cc1ccc(cn1)CO
Rotational constants A, B, C (GHz): 4.78046, 0.95624, 0.82254
Dipole moment mu (Debye): 0.9818
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1393.7703
Zero-point vibrational energy (Hartree): 0.148656
Internal energy at 0 K (Hartree): -402.011206
Internal energy at 298.15 K (Hartree): -402.002472
Enthalpy at 298.15 K (Hartree): -402.001528
Free energy at 298.15 K (Hartree): -402.045792
Heat capacity at 298.15 K (cal/mol K): 31.639
Atomization energy at 0 K (kcal/mol): -1840.4242836451
Atomization energy at 298.15 K (kcal/mol): -1850.9419619941
Atomization enthalpy at 298.15 K (kcal/mol): -1861.017874007
Atomization free energy at 298.15 K (kcal/mol): -1719.249785709