Molecule SMILES: Cc1cc(c(o1)C)OC
Rotational constants A, B, C (GHz): 2.40801, 1.3397, 0.87496
Dipole moment mu (Debye): 1.507
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.1842
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1345.8869
Zero-point vibrational energy (Hartree): 0.157267
Internal energy at 0 K (Hartree): -423.058243
Internal energy at 298.15 K (Hartree): -423.0484
Enthalpy at 298.15 K (Hartree): -423.047456
Free energy at 298.15 K (Hartree): -423.093535
Heat capacity at 298.15 K (cal/mol K): 34.655
Atomization energy at 0 K (kcal/mol): -1881.8687430591
Atomization energy at 298.15 K (kcal/mol): -1892.5790666711
Atomization enthalpy at 298.15 K (kcal/mol): -1903.247974689
Atomization free energy at 298.15 K (kcal/mol): -1754.503868838