Molecule SMILES: CN(C=N)C(=O)C#C
Rotational constants A, B, C (GHz): 4.40023, 1.42907, 1.08601
Dipole moment mu (Debye): 2.078
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1023.488
Zero-point vibrational energy (Hartree): 0.105859
Internal energy at 0 K (Hartree): -378.713325
Internal energy at 298.15 K (Hartree): -378.704878
Enthalpy at 298.15 K (Hartree): -378.703934
Free energy at 298.15 K (Hartree): -378.746492
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1409.087774734
Atomization energy at 298.15 K (kcal/mol): -1416.230082172
Atomization enthalpy at 298.15 K (kcal/mol): -1423.934637674
Atomization free energy at 298.15 K (kcal/mol): -1315.898295671