Molecule SMILES: Cc1ccoc1C
Rotational constants A, B, C (GHz): 3.54573, 3.27791, 1.74006
Dipole moment mu (Debye): 0.7256
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 722.7251
Zero-point vibrational energy (Hartree): 0.125018
Internal energy at 0 K (Hartree): -308.561061
Internal energy at 298.15 K (Hartree): -308.553987
Enthalpy at 298.15 K (Hartree): -308.553043
Free energy at 298.15 K (Hartree): -308.592172
Heat capacity at 298.15 K (cal/mol K): 25.395
Atomization energy at 0 K (kcal/mol): -1514.597137994
Atomization energy at 298.15 K (kcal/mol): -1523.4901955421
Atomization enthalpy at 298.15 K (kcal/mol): -1531.788374558
Atomization free energy at 298.15 K (kcal/mol): -1416.489870898