Molecule SMILES: CC(C)c1ccoc1
Rotational constants A, B, C (GHz): 4.31996, 1.45344, 1.18396
Dipole moment mu (Debye): 0.8601
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1042.5946
Zero-point vibrational energy (Hartree): 0.154232
Internal energy at 0 K (Hartree): -347.839941
Internal energy at 298.15 K (Hartree): -347.832055
Enthalpy at 298.15 K (Hartree): -347.831111
Free energy at 298.15 K (Hartree): -347.872444
Heat capacity at 298.15 K (cal/mol K): 29.645
Atomization energy at 0 K (kcal/mol): -1785.4061770521
Atomization energy at 298.15 K (kcal/mol): -1796.4559830331
Atomization enthalpy at 298.15 K (kcal/mol): -1806.532522555
Atomization free energy at 298.15 K (kcal/mol): -1665.674322307