Molecule SMILES: CC(C)c1cc([nH]n1)O
Rotational constants A, B, C (GHz): 3.61405, 0.95762, 0.90627
Dipole moment mu (Debye): 2.5577
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1373.9736
Zero-point vibrational energy (Hartree): 0.159368
Internal energy at 0 K (Hartree): -419.237725
Internal energy at 298.15 K (Hartree): -419.228352
Enthalpy at 298.15 K (Hartree): -419.227408
Free energy at 298.15 K (Hartree): -419.272245
Heat capacity at 298.15 K (cal/mol K): 34.711
Atomization energy at 0 K (kcal/mol): -1833.620203558
Atomization energy at 298.15 K (kcal/mol): -1844.624828891
Atomization enthalpy at 298.15 K (kcal/mol): -1855.2937369091
Atomization free energy at 298.15 K (kcal/mol): -1705.4107022231