Molecule SMILES: c1c(nc[nH]c1=O)C=O
Rotational constants A, B, C (GHz): 3.22727, 1.30288, 0.92817
Dipole moment mu (Debye): 4.3224
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0954
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1141.7175
Zero-point vibrational energy (Hartree): 0.091038
Internal energy at 0 K (Hartree): -452.822572
Internal energy at 298.15 K (Hartree): -452.815455
Enthalpy at 298.15 K (Hartree): -452.814511
Free energy at 298.15 K (Hartree): -452.85457
Heat capacity at 298.15 K (cal/mol K): 26.026
Atomization energy at 0 K (kcal/mol): -1437.4599666601
Atomization energy at 298.15 K (kcal/mol): -1444.5483083241
Atomization enthalpy at 298.15 K (kcal/mol): -1451.659240312
Atomization free energy at 298.15 K (kcal/mol): -1347.524749271