Molecule SMILES: CNC(=NC)C(=O)C#C
Rotational constants A, B, C (GHz): 2.06717, 1.4385, 0.85732
Dipole moment mu (Debye): 2.5394
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1321.4888
Zero-point vibrational energy (Hartree): 0.132382
Internal energy at 0 K (Hartree): -417.975453
Internal energy at 298.15 K (Hartree): -417.964882
Enthalpy at 298.15 K (Hartree): -417.963938
Free energy at 298.15 K (Hartree): -418.012232
Heat capacity at 298.15 K (cal/mol K): 36.156
Atomization energy at 0 K (kcal/mol): -1669.384783024
Atomization energy at 298.15 K (kcal/mol): -1677.860547087
Atomization enthalpy at 298.15 K (kcal/mol): -1687.343463095
Atomization free energy at 298.15 K (kcal/mol): -1555.963786292