Molecule SMILES: CN=C(C(=O)CC#N)N
Rotational constants A, B, C (GHz): 3.7898, 0.88798, 0.72634
Dipole moment mu (Debye): 6.2688
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1488.6136
Zero-point vibrational energy (Hartree): 0.122014
Internal energy at 0 K (Hartree): -434.103506
Internal energy at 298.15 K (Hartree): -434.093531
Enthalpy at 298.15 K (Hartree): -434.092587
Free energy at 298.15 K (Hartree): -434.139572
Heat capacity at 298.15 K (cal/mol K): 34.339
Atomization energy at 0 K (kcal/mol): -1601.135021657
Atomization energy at 298.15 K (kcal/mol): -1609.095600831
Atomization enthalpy at 298.15 K (kcal/mol): -1617.985520834
Atomization free energy at 298.15 K (kcal/mol): -1493.643984975