Molecule SMILES: c1c([nH]nc1C=O)C=O
Rotational constants A, B, C (GHz): 7.27529, 0.86202, 0.7707
Dipole moment mu (Debye): 3.4332
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1345.0212
Zero-point vibrational energy (Hartree): 0.090044
Internal energy at 0 K (Hartree): -452.785574
Internal energy at 298.15 K (Hartree): -452.778034
Enthalpy at 298.15 K (Hartree): -452.777089
Free energy at 298.15 K (Hartree): -452.818197
Heat capacity at 298.15 K (cal/mol K): 26.449
Atomization energy at 0 K (kcal/mol): -1414.2433886781
Atomization energy at 298.15 K (kcal/mol): -1421.0662940351
Atomization enthalpy at 298.15 K (kcal/mol): -1428.176598514
Atomization free energy at 298.15 K (kcal/mol): -1324.700364414