Molecule SMILES: CC(=O)n1ncnn1
Rotational constants A, B, C (GHz): 5.10186, 1.78039, 1.33061
Dipole moment mu (Debye): 1.2169
Isotropic polarizability alpha (Bohr^3): 57.47
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 843.6757
Zero-point vibrational energy (Hartree): 0.084104
Internal energy at 0 K (Hartree): -410.844782
Internal energy at 298.15 K (Hartree): -410.837984
Enthalpy at 298.15 K (Hartree): -410.837039
Free energy at 298.15 K (Hartree): -410.876413
Heat capacity at 298.15 K (cal/mol K): 23.331
Atomization energy at 0 K (kcal/mol): -1194.369882659
Atomization energy at 298.15 K (kcal/mol): -1200.768591932
Atomization enthalpy at 298.15 K (kcal/mol): -1207.286527915
Atomization free energy at 298.15 K (kcal/mol): -1112.971297706