Molecule SMILES: C#CCN=C(C(=O)N)N
Rotational constants A, B, C (GHz): 3.57872, 0.9592, 0.82785
Dipole moment mu (Debye): 1.488
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1360.8917
Zero-point vibrational energy (Hartree): 0.123157
Internal energy at 0 K (Hartree): -434.075073
Internal energy at 298.15 K (Hartree): -434.065498
Enthalpy at 298.15 K (Hartree): -434.064554
Free energy at 298.15 K (Hartree): -434.109711
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -1583.29305826
Atomization energy at 298.15 K (kcal/mol): -1591.504641034
Atomization enthalpy at 298.15 K (kcal/mol): -1600.394561037
Atomization free energy at 298.15 K (kcal/mol): -1474.905938726