Molecule SMILES: C1C(=O)C(=C(C1=O)N)N
Rotational constants A, B, C (GHz): 2.5095, 1.62074, 0.99281
Dipole moment mu (Debye): 3.4975
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1485
Electronic spatial extent r2 (Bohr^2): 1108.474
Zero-point vibrational energy (Hartree): 0.113712
Internal energy at 0 K (Hartree): -454.017878
Internal energy at 298.15 K (Hartree): -454.009619
Enthalpy at 298.15 K (Hartree): -454.008675
Free energy at 298.15 K (Hartree): -454.050505
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1559.6736195
Atomization energy at 298.15 K (kcal/mol): -1567.822451374
Atomization enthalpy at 298.15 K (kcal/mol): -1576.119375372
Atomization free energy at 298.15 K (kcal/mol): -1456.7621435