Molecule SMILES: Cc1c(c(co1)CO)N
Rotational constants A, B, C (GHz): 2.9672, 1.26207, 0.93418
Dipole moment mu (Debye): 3.1421
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1249.5134
Zero-point vibrational energy (Hartree): 0.147871
Internal energy at 0 K (Hartree): -439.108083
Internal energy at 298.15 K (Hartree): -439.09888
Enthalpy at 298.15 K (Hartree): -439.097936
Free energy at 298.15 K (Hartree): -439.142033
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -1764.5396202751
Atomization energy at 298.15 K (kcal/mol): -1774.7623693941
Atomization enthalpy at 298.15 K (kcal/mol): -1784.838281407
Atomization free energy at 298.15 K (kcal/mol): -1642.7100029431