Molecule SMILES: CN1C(CNC1=O)C#C
Rotational constants A, B, C (GHz): 2.51485, 1.49173, 1.14577
Dipole moment mu (Debye): 3.6113
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1100.2352
Zero-point vibrational energy (Hartree): 0.136578
Internal energy at 0 K (Hartree): -418.01927
Internal energy at 298.15 K (Hartree): -418.010519
Enthalpy at 298.15 K (Hartree): -418.009574
Free energy at 298.15 K (Hartree): -418.052734
Heat capacity at 298.15 K (cal/mol K): 32.177
Atomization energy at 0 K (kcal/mol): -1696.880344877
Atomization energy at 298.15 K (kcal/mol): -1706.49817532
Atomization enthalpy at 298.15 K (kcal/mol): -1715.980463819
Atomization free energy at 298.15 K (kcal/mol): -1581.37915581