Molecule SMILES: CC(C)c1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 4.08888, 0.91509, 0.89365
Dipole moment mu (Debye): 2.4818
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1391.0361
Zero-point vibrational energy (Hartree): 0.159837
Internal energy at 0 K (Hartree): -419.242643
Internal energy at 298.15 K (Hartree): -419.233412
Enthalpy at 298.15 K (Hartree): -419.232468
Free energy at 298.15 K (Hartree): -419.277188
Heat capacity at 298.15 K (cal/mol K): 34.383
Atomization energy at 0 K (kcal/mol): -1836.7062928201
Atomization energy at 298.15 K (kcal/mol): -1847.8000244311
Atomization enthalpy at 298.15 K (kcal/mol): -1858.468932449
Atomization free energy at 298.15 K (kcal/mol): -1708.5124792101