Molecule SMILES: c1c([nH]c(n1)CO)C=O
Rotational constants A, B, C (GHz): 4.43236, 0.95149, 0.78733
Dipole moment mu (Debye): 5.7476
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1358.4815
Zero-point vibrational energy (Hartree): 0.113074
Internal energy at 0 K (Hartree): -453.992282
Internal energy at 298.15 K (Hartree): -453.98377
Enthalpy at 298.15 K (Hartree): -453.982826
Free energy at 298.15 K (Hartree): -454.027024
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1543.611899136
Atomization energy at 298.15 K (kcal/mol): -1551.6019712331
Atomization enthalpy at 298.15 K (kcal/mol): -1559.898895231
Atomization free energy at 298.15 K (kcal/mol): -1442.027604671