Molecule SMILES: CC(C)(c1ccco1)O
Rotational constants A, B, C (GHz): 3.16174, 1.23436, 1.09872
Dipole moment mu (Debye): 1.1626
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1180.2619
Zero-point vibrational energy (Hartree): 0.157968
Internal energy at 0 K (Hartree): -423.061925
Internal energy at 298.15 K (Hartree): -423.05289
Enthalpy at 298.15 K (Hartree): -423.051946
Free energy at 298.15 K (Hartree): -423.095542
Heat capacity at 298.15 K (cal/mol K): 34.492
Atomization energy at 0 K (kcal/mol): -1884.179231197
Atomization energy at 298.15 K (kcal/mol): -1895.396582081
Atomization enthalpy at 298.15 K (kcal/mol): -1906.065490099
Atomization free energy at 298.15 K (kcal/mol): -1755.7632794011