Molecule SMILES: Cc1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 3.73655, 3.31088, 1.77489
Dipole moment mu (Debye): 1.2915
Isotropic polarizability alpha (Bohr^3): 55.91
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 672.8334
Zero-point vibrational energy (Hartree): 0.102811
Internal energy at 0 K (Hartree): -340.654233
Internal energy at 298.15 K (Hartree): -340.647305
Enthalpy at 298.15 K (Hartree): -340.646361
Free energy at 298.15 K (Hartree): -340.685424
Heat capacity at 298.15 K (cal/mol K): 24.331
Atomization energy at 0 K (kcal/mol): -1275.855063854
Atomization energy at 298.15 K (kcal/mol): -1283.06137721
Atomization enthalpy at 298.15 K (kcal/mol): -1290.173564216
Atomization free energy at 298.15 K (kcal/mol): -1190.552745412