Molecule SMILES: O=C1CC2(CN2)C2CN12
Rotational constants A, B, C (GHz): 3.19158, 1.48, 1.18224
Dipole moment mu (Debye): 3.3977
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1043.8078
Zero-point vibrational energy (Hartree): 0.137147
Internal energy at 0 K (Hartree): -417.982026
Internal energy at 298.15 K (Hartree): -417.9746
Enthalpy at 298.15 K (Hartree): -417.973655
Free energy at 298.15 K (Hartree): -418.014514
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1673.5093996811
Atomization energy at 298.15 K (kcal/mol): -1683.958679549
Atomization enthalpy at 298.15 K (kcal/mol): -1693.440968048
Atomization free energy at 298.15 K (kcal/mol): -1557.39576183