Molecule SMILES: NC(=O)C1C2CN=CN12
Rotational constants A, B, C (GHz): 2.96128, 1.51865, 1.40163
Dipole moment mu (Debye): 4.8965
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 972.0415
Zero-point vibrational energy (Hartree): 0.125518
Internal energy at 0 K (Hartree): -434.07189
Internal energy at 298.15 K (Hartree): -434.063905
Enthalpy at 298.15 K (Hartree): -434.062961
Free energy at 298.15 K (Hartree): -434.105168
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1581.295697113
Atomization energy at 298.15 K (kcal/mol): -1590.505019197
Atomization enthalpy at 298.15 K (kcal/mol): -1599.3949392
Atomization free energy at 298.15 K (kcal/mol): -1472.055165339