Molecule SMILES: CC(C)Oc1ccc[nH]1
Rotational constants A, B, C (GHz): 4.01408, 0.98159, 0.86205
Dipole moment mu (Debye): 2.1419
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1402.3764
Zero-point vibrational energy (Hartree): 0.170553
Internal energy at 0 K (Hartree): -403.18377
Internal energy at 298.15 K (Hartree): -403.17451
Enthalpy at 298.15 K (Hartree): -403.173566
Free energy at 298.15 K (Hartree): -403.218588
Heat capacity at 298.15 K (cal/mol K): 34.705
Atomization energy at 0 K (kcal/mol): -1948.367126807
Atomization energy at 298.15 K (kcal/mol): -1960.33184091
Atomization enthalpy at 298.15 K (kcal/mol): -1971.593744933
Atomization free energy at 298.15 K (kcal/mol): -1813.967249187