Molecule SMILES: c1c(n(cn1)C=O)CO
Rotational constants A, B, C (GHz): 2.70733, 1.32909, 0.89645
Dipole moment mu (Debye): 4.3673
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1205.9778
Zero-point vibrational energy (Hartree): 0.113085
Internal energy at 0 K (Hartree): -453.984853
Internal energy at 298.15 K (Hartree): -453.976521
Enthalpy at 298.15 K (Hartree): -453.975577
Free energy at 298.15 K (Hartree): -454.018544
Heat capacity at 298.15 K (cal/mol K): 29.121
Atomization energy at 0 K (kcal/mol): -1538.950134775
Atomization energy at 298.15 K (kcal/mol): -1547.0531584921
Atomization enthalpy at 298.15 K (kcal/mol): -1555.35008249
Atomization free energy at 298.15 K (kcal/mol): -1436.7063283511