Molecule SMILES: CC(C)c1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 2.46233, 1.28742, 1.03614
Dipole moment mu (Debye): 1.2964
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1256.0394
Zero-point vibrational energy (Hartree): 0.170427
Internal energy at 0 K (Hartree): -403.189037
Internal energy at 298.15 K (Hartree): -403.179237
Enthalpy at 298.15 K (Hartree): -403.178293
Free energy at 298.15 K (Hartree): -403.223973
Heat capacity at 298.15 K (cal/mol K): 36.323
Atomization energy at 0 K (kcal/mol): -1951.6722167101
Atomization energy at 298.15 K (kcal/mol): -1963.2980759531
Atomization enthalpy at 298.15 K (kcal/mol): -1974.559979976
Atomization free energy at 298.15 K (kcal/mol): -1817.3463851521