Molecule SMILES: c1c(n(nn1)C=O)CO
Rotational constants A, B, C (GHz): 2.77532, 1.33338, 0.90577
Dipole moment mu (Debye): 6.5626
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1182.3527
Zero-point vibrational energy (Hartree): 0.100421
Internal energy at 0 K (Hartree): -469.997745
Internal energy at 298.15 K (Hartree): -469.989504
Enthalpy at 298.15 K (Hartree): -469.98856
Free energy at 298.15 K (Hartree): -470.031339
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1398.435809459
Atomization energy at 298.15 K (kcal/mol): -1405.706756242
Atomization enthalpy at 298.15 K (kcal/mol): -1413.410684235
Atomization free energy at 298.15 K (kcal/mol): -1302.5085086291