Molecule SMILES: COc1cccc(n1)O
Rotational constants A, B, C (GHz): 2.81365, 1.43052, 0.95405
Dipole moment mu (Debye): 0.8261
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1178.6522
Zero-point vibrational energy (Hartree): 0.126004
Internal energy at 0 K (Hartree): -437.960614
Internal energy at 298.15 K (Hartree): -437.952852
Enthalpy at 298.15 K (Hartree): -437.951908
Free energy at 298.15 K (Hartree): -437.992945
Heat capacity at 298.15 K (cal/mol K): 29.455
Atomization energy at 0 K (kcal/mol): -1672.3441154681
Atomization energy at 298.15 K (kcal/mol): -1681.6939995681
Atomization enthalpy at 298.15 K (kcal/mol): -1690.583919571
Atomization free energy at 298.15 K (kcal/mol): -1562.8695228371