Molecule SMILES: Cn1cc(cc1O)CO
Rotational constants A, B, C (GHz): 3.54809, 1.03046, 0.8164
Dipole moment mu (Debye): 2.6945
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1375.3979
Zero-point vibrational energy (Hartree): 0.147047
Internal energy at 0 K (Hartree): -439.108913
Internal energy at 298.15 K (Hartree): -439.099284
Enthalpy at 298.15 K (Hartree): -439.09834
Free energy at 298.15 K (Hartree): -439.143838
Heat capacity at 298.15 K (cal/mol K): 34.504
Atomization energy at 0 K (kcal/mol): -1765.060452745
Atomization energy at 298.15 K (kcal/mol): -1775.0158830301
Atomization enthalpy at 298.15 K (kcal/mol): -1785.091795043
Atomization free energy at 298.15 K (kcal/mol): -1643.842656688