Molecule SMILES: COc1cc([nH]c1)O
Rotational constants A, B, C (GHz): 6.80165, 1.25064, 1.06353
Dipole moment mu (Debye): 1.1249
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.1745
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1058.0946
Zero-point vibrational energy (Hartree): 0.118574
Internal energy at 0 K (Hartree): -399.814989
Internal energy at 298.15 K (Hartree): -399.806916
Enthalpy at 298.15 K (Hartree): -399.805971
Free energy at 298.15 K (Hartree): -399.847159
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1484.8111682911
Atomization energy at 298.15 K (kcal/mol): -1493.0767168391
Atomization enthalpy at 298.15 K (kcal/mol): -1501.373640837
Atomization free energy at 298.15 K (kcal/mol): -1384.362665116