Molecule SMILES: NC1C(O)C1(N)C#N
Rotational constants A, B, C (GHz): 3.41539, 1.51705, 1.45691
Dipole moment mu (Debye): 3.559
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 914.9622
Zero-point vibrational energy (Hartree): 0.119213
Internal energy at 0 K (Hartree): -395.958037
Internal energy at 298.15 K (Hartree): -395.949709
Enthalpy at 298.15 K (Hartree): -395.948765
Free energy at 298.15 K (Hartree): -395.990434
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1413.699965884
Atomization energy at 298.15 K (kcal/mol): -1421.804872128
Atomization enthalpy at 298.15 K (kcal/mol): -1430.102423635
Atomization free energy at 298.15 K (kcal/mol): -1313.033717086