Molecule SMILES: Cc1c(nc([nH]1)O)CO
Rotational constants A, B, C (GHz): 3.06386, 1.17838, 0.88329
Dipole moment mu (Debye): 2.6466
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1273.7132
Zero-point vibrational energy (Hartree): 0.136452
Internal energy at 0 K (Hartree): -455.190169
Internal energy at 298.15 K (Hartree): -455.181137
Enthalpy at 298.15 K (Hartree): -455.180193
Free energy at 298.15 K (Hartree): -455.223962
Heat capacity at 298.15 K (cal/mol K): 33.235
Atomization energy at 0 K (kcal/mol): -1667.4451527051
Atomization energy at 298.15 K (kcal/mol): -1676.88602561
Atomization enthalpy at 298.15 K (kcal/mol): -1686.368941618
Atomization free energy at 298.15 K (kcal/mol): -1551.894390427