Molecule SMILES: C#CCNC(=N)C(=O)N
Rotational constants A, B, C (GHz): 3.543, 0.90227, 0.81348
Dipole moment mu (Debye): 1.3318
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1405.1593
Zero-point vibrational energy (Hartree): 0.123338
Internal energy at 0 K (Hartree): -434.071997
Internal energy at 298.15 K (Hartree): -434.062353
Enthalpy at 298.15 K (Hartree): -434.061409
Free energy at 298.15 K (Hartree): -434.107679
Heat capacity at 298.15 K (cal/mol K): 34.604
Atomization energy at 0 K (kcal/mol): -1581.362840576
Atomization energy at 298.15 K (kcal/mol): -1589.531125229
Atomization enthalpy at 298.15 K (kcal/mol): -1598.421045232
Atomization free energy at 298.15 K (kcal/mol): -1473.6308404381