Molecule SMILES: c1cn(cnc1=O)C=O
Rotational constants A, B, C (GHz): 5.17092, 1.09674, 0.90483
Dipole moment mu (Debye): 5.3589
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1166.2094
Zero-point vibrational energy (Hartree): 0.090809
Internal energy at 0 K (Hartree): -452.814323
Internal energy at 298.15 K (Hartree): -452.807248
Enthalpy at 298.15 K (Hartree): -452.806303
Free energy at 298.15 K (Hartree): -452.846345
Heat capacity at 298.15 K (cal/mol K): 25.835
Atomization energy at 0 K (kcal/mol): -1432.283644919
Atomization energy at 298.15 K (kcal/mol): -1439.3983419611
Atomization enthalpy at 298.15 K (kcal/mol): -1446.50864644
Atomization free energy at 298.15 K (kcal/mol): -1342.363487746