Molecule SMILES: c1c(cncn1)C=O
Rotational constants A, B, C (GHz): 5.5809, 1.61137, 1.25035
Dipole moment mu (Debye): 1.601
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 874.8874
Zero-point vibrational energy (Hartree): 0.086076
Internal energy at 0 K (Hartree): -377.580268
Internal energy at 298.15 K (Hartree): -377.574108
Enthalpy at 298.15 K (Hartree): -377.573164
Free energy at 298.15 K (Hartree): -377.610836
Heat capacity at 298.15 K (cal/mol K): 22.017
Atomization energy at 0 K (kcal/mol): -1325.935929635
Atomization energy at 298.15 K (kcal/mol): -1332.736244668
Atomization enthalpy at 298.15 K (kcal/mol): -1339.25480816
Atomization free energy at 298.15 K (kcal/mol): -1244.486516453