Molecule SMILES: CCc1c([nH]cn1)O
Rotational constants A, B, C (GHz): 3.2389, 1.80503, 1.2425
Dipole moment mu (Debye): 2.5471
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 971.1839
Zero-point vibrational energy (Hartree): 0.131299
Internal energy at 0 K (Hartree): -379.962322
Internal energy at 298.15 K (Hartree): -379.954295
Enthalpy at 298.15 K (Hartree): -379.953351
Free energy at 298.15 K (Hartree): -379.9951
Heat capacity at 298.15 K (cal/mol K): 29.185
Atomization energy at 0 K (kcal/mol): -1564.993013293
Atomization energy at 298.15 K (kcal/mol): -1574.175979999
Atomization enthalpy at 298.15 K (kcal/mol): -1583.066527511
Atomization free energy at 298.15 K (kcal/mol): -1458.188471457