Molecule SMILES: OC1(C=O)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.78865, 1.48501, 1.28006
Dipole moment mu (Debye): 3.3131
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 992.0133
Zero-point vibrational energy (Hartree): 0.099206
Internal energy at 0 K (Hartree): -473.798443
Internal energy at 298.15 K (Hartree): -473.790626
Enthalpy at 298.15 K (Hartree): -473.789682
Free energy at 298.15 K (Hartree): -473.830941
Heat capacity at 298.15 K (cal/mol K): 28.803
Atomization energy at 0 K (kcal/mol): -1434.2471205801
Atomization energy at 298.15 K (kcal/mol): -1441.784758688
Atomization enthalpy at 298.15 K (kcal/mol): -1449.4886866811
Atomization free energy at 298.15 K (kcal/mol): -1337.992260052