Molecule SMILES: Cc1ccc(n1C)OC
Rotational constants A, B, C (GHz): 3.26888, 1.24695, 0.91827
Dipole moment mu (Debye): 1.2558
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.1706
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1301.8946
Zero-point vibrational energy (Hartree): 0.170203
Internal energy at 0 K (Hartree): -403.179787
Internal energy at 298.15 K (Hartree): -403.169902
Enthalpy at 298.15 K (Hartree): -403.168958
Free energy at 298.15 K (Hartree): -403.2148
Heat capacity at 298.15 K (cal/mol K): 35.283
Atomization energy at 0 K (kcal/mol): -1945.86775846
Atomization energy at 298.15 K (kcal/mol): -1957.4402794381
Atomization enthalpy at 298.15 K (kcal/mol): -1968.702183461
Atomization free energy at 298.15 K (kcal/mol): -1811.5902450951