Molecule SMILES: C#CCNC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.91483, 0.82465, 0.70246
Dipole moment mu (Debye): 1.6843
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1538.2679
Zero-point vibrational energy (Hartree): 0.123439
Internal energy at 0 K (Hartree): -434.065677
Internal energy at 298.15 K (Hartree): -434.056003
Enthalpy at 298.15 K (Hartree): -434.055058
Free energy at 298.15 K (Hartree): -434.101716
Heat capacity at 298.15 K (cal/mol K): 34.627
Atomization energy at 0 K (kcal/mol): -1577.396983696
Atomization energy at 298.15 K (kcal/mol): -1585.546443079
Atomization enthalpy at 298.15 K (kcal/mol): -1594.435735573
Atomization free energy at 298.15 K (kcal/mol): -1469.889004271