Molecule SMILES: c1c([nH]cn1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.31089, 1.33496, 0.95137
Dipole moment mu (Debye): 2.593
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.1034
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1119.699
Zero-point vibrational energy (Hartree): 0.090448
Internal energy at 0 K (Hartree): -452.805146
Internal energy at 298.15 K (Hartree): -452.797699
Enthalpy at 298.15 K (Hartree): -452.796754
Free energy at 298.15 K (Hartree): -452.83779
Heat capacity at 298.15 K (cal/mol K): 26.31
Atomization energy at 0 K (kcal/mol): -1426.5249948261
Atomization energy at 298.15 K (kcal/mol): -1433.4062585201
Atomization enthalpy at 298.15 K (kcal/mol): -1440.5165629991
Atomization free energy at 298.15 K (kcal/mol): -1336.995148251