Molecule SMILES: CCNC(=N)C(=O)C#C
Rotational constants A, B, C (GHz): 4.24551, 0.8408, 0.70797
Dipole moment mu (Debye): 0.4683
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0868
HOMO-LUMO gap (Hartree): 0.143
Electronic spatial extent r2 (Bohr^2): 1561.9331
Zero-point vibrational energy (Hartree): 0.133387
Internal energy at 0 K (Hartree): -417.993979
Internal energy at 298.15 K (Hartree): -417.983718
Enthalpy at 298.15 K (Hartree): -417.982774
Free energy at 298.15 K (Hartree): -418.031265
Heat capacity at 298.15 K (cal/mol K): 35.393
Atomization energy at 0 K (kcal/mol): -1681.010014758
Atomization energy at 298.15 K (kcal/mol): -1689.680306611
Atomization enthalpy at 298.15 K (kcal/mol): -1699.163222619
Atomization free energy at 298.15 K (kcal/mol): -1567.907165089