Molecule SMILES: O=C1C(C2CN2)C2CN12
Rotational constants A, B, C (GHz): 2.94166, 1.48466, 1.22679
Dipole moment mu (Debye): 2.9465
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1041.867
Zero-point vibrational energy (Hartree): 0.13693
Internal energy at 0 K (Hartree): -417.949976
Internal energy at 298.15 K (Hartree): -417.942237
Enthalpy at 298.15 K (Hartree): -417.941293
Free energy at 298.15 K (Hartree): -417.982783
Heat capacity at 298.15 K (cal/mol K): 29.034
Atomization energy at 0 K (kcal/mol): -1653.397736231
Atomization energy at 298.15 K (kcal/mol): -1663.650605782
Atomization enthalpy at 298.15 K (kcal/mol): -1673.13352179
Atomization free energy at 298.15 K (kcal/mol): -1537.484273751