Molecule SMILES: c1c(cn[nH]c1=O)C=O
Rotational constants A, B, C (GHz): 3.91684, 1.16772, 0.89954
Dipole moment mu (Debye): 0.3387
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.1048
HOMO-LUMO gap (Hartree): 0.152
Electronic spatial extent r2 (Bohr^2): 1170.5325
Zero-point vibrational energy (Hartree): 0.09076
Internal energy at 0 K (Hartree): -452.791665
Internal energy at 298.15 K (Hartree): -452.784513
Enthalpy at 298.15 K (Hartree): -452.783569
Free energy at 298.15 K (Hartree): -452.82368
Heat capacity at 298.15 K (cal/mol K): 26.181
Atomization energy at 0 K (kcal/mol): -1418.0655459971
Atomization energy at 298.15 K (kcal/mol): -1425.1319248461
Atomization enthalpy at 298.15 K (kcal/mol): -1432.2428568341
Atomization free energy at 298.15 K (kcal/mol): -1328.140996261