Molecule SMILES: c1c(nc([nH]1)CO)CO
Rotational constants A, B, C (GHz): 6.06455, 0.82089, 0.7325
Dipole moment mu (Debye): 1.871
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1493.0278
Zero-point vibrational energy (Hartree): 0.136251
Internal energy at 0 K (Hartree): -455.170806
Internal energy at 298.15 K (Hartree): -455.161492
Enthalpy at 298.15 K (Hartree): -455.160548
Free energy at 298.15 K (Hartree): -455.206148
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1655.2946959381
Atomization energy at 298.15 K (kcal/mol): -1664.5586113051
Atomization enthalpy at 298.15 K (kcal/mol): -1674.0415273131
Atomization free energy at 298.15 K (kcal/mol): -1540.715945101