Molecule SMILES: C#CCN(C=O)C(=N)N
Rotational constants A, B, C (GHz): 1.93882, 1.565, 0.93851
Dipole moment mu (Debye): 4.9302
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1213.4059
Zero-point vibrational energy (Hartree): 0.123364
Internal energy at 0 K (Hartree): -434.060174
Internal energy at 298.15 K (Hartree): -434.050908
Enthalpy at 298.15 K (Hartree): -434.049964
Free energy at 298.15 K (Hartree): -434.094614
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1573.943801669
Atomization energy at 298.15 K (kcal/mol): -1582.349284724
Atomization enthalpy at 298.15 K (kcal/mol): -1591.239204727
Atomization free energy at 298.15 K (kcal/mol): -1465.432435353