Molecule SMILES: CC(C)c1ccon1
Rotational constants A, B, C (GHz): 4.39591, 1.35454, 1.33758
Dipole moment mu (Debye): 2.8088
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1005.4811
Zero-point vibrational energy (Hartree): 0.142184
Internal energy at 0 K (Hartree): -363.869282
Internal energy at 298.15 K (Hartree): -363.861448
Enthalpy at 298.15 K (Hartree): -363.860504
Free energy at 298.15 K (Hartree): -363.90199
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1655.213747277
Atomization energy at 298.15 K (kcal/mol): -1665.407003473
Atomization enthalpy at 298.15 K (kcal/mol): -1674.89054699
Atomization free energy at 298.15 K (kcal/mol): -1541.9879058441