Molecule SMILES: c1c([nH]nc1C=O)CO
Rotational constants A, B, C (GHz): 5.10459, 0.86982, 0.75481
Dipole moment mu (Debye): 6.7659
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1416.1464
Zero-point vibrational energy (Hartree): 0.113079
Internal energy at 0 K (Hartree): -453.963012
Internal energy at 298.15 K (Hartree): -453.954565
Enthalpy at 298.15 K (Hartree): -453.953621
Free energy at 298.15 K (Hartree): -453.997425
Heat capacity at 298.15 K (cal/mol K): 29.469
Atomization energy at 0 K (kcal/mol): -1525.2447107061
Atomization energy at 298.15 K (kcal/mol): -1533.275570888
Atomization enthalpy at 298.15 K (kcal/mol): -1541.572494886
Atomization free energy at 298.15 K (kcal/mol): -1423.4539657801