Molecule SMILES: Cc1cc2ccoc2[nH]1
Rotational constants A, B, C (GHz): 5.15939, 1.25767, 1.01759
Dipole moment mu (Debye): 1.6019
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1132.1441
Zero-point vibrational energy (Hartree): 0.126299
Internal energy at 0 K (Hartree): -400.791118
Internal energy at 298.15 K (Hartree): -400.783613
Enthalpy at 298.15 K (Hartree): -400.782669
Free energy at 298.15 K (Hartree): -400.822888
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1702.659702767
Atomization energy at 298.15 K (kcal/mol): -1712.1714841891
Atomization enthalpy at 298.15 K (kcal/mol): -1721.061404192
Atomization free energy at 298.15 K (kcal/mol): -1593.089101259