Molecule SMILES: CC(=O)CN=C(C#N)N
Rotational constants A, B, C (GHz): 3.57997, 0.91411, 0.8322
Dipole moment mu (Debye): 3.8754
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1384.3975
Zero-point vibrational energy (Hartree): 0.122689
Internal energy at 0 K (Hartree): -434.0982
Internal energy at 298.15 K (Hartree): -434.088681
Enthalpy at 298.15 K (Hartree): -434.087737
Free energy at 298.15 K (Hartree): -434.133227
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -1597.8054589031
Atomization energy at 298.15 K (kcal/mol): -1606.0521821811
Atomization enthalpy at 298.15 K (kcal/mol): -1614.942102184
Atomization free energy at 298.15 K (kcal/mol): -1489.66244037