Molecule SMILES: Cc1c(cn[nH]1)CO
Rotational constants A, B, C (GHz): 3.33791, 1.82322, 1.25055
Dipole moment mu (Debye): 2.7197
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 950.4903
Zero-point vibrational energy (Hartree): 0.131791
Internal energy at 0 K (Hartree): -379.941064
Internal energy at 298.15 K (Hartree): -379.933027
Enthalpy at 298.15 K (Hartree): -379.932083
Free energy at 298.15 K (Hartree): -379.973899
Heat capacity at 298.15 K (cal/mol K): 28.653
Atomization energy at 0 K (kcal/mol): -1551.653426971
Atomization energy at 298.15 K (kcal/mol): -1560.830118587
Atomization enthalpy at 298.15 K (kcal/mol): -1569.720666099
Atomization free energy at 298.15 K (kcal/mol): -1444.8846531481