Molecule SMILES: CC(C)c1cc(co1)O
Rotational constants A, B, C (GHz): 4.03139, 0.92239, 0.89738
Dipole moment mu (Debye): 1.9673
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1389.2553
Zero-point vibrational energy (Hartree): 0.158152
Internal energy at 0 K (Hartree): -423.059514
Internal energy at 298.15 K (Hartree): -423.050129
Enthalpy at 298.15 K (Hartree): -423.049184
Free energy at 298.15 K (Hartree): -423.093911
Heat capacity at 298.15 K (cal/mol K): 34.718
Atomization energy at 0 K (kcal/mol): -1882.666306998
Atomization energy at 298.15 K (kcal/mol): -1893.6640297321
Atomization enthalpy at 298.15 K (kcal/mol): -1904.3323102411
Atomization free energy at 298.15 K (kcal/mol): -1754.7398122221