Molecule SMILES: CN1C(=N)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.28535, 2.11273, 1.19399
Dipole moment mu (Debye): 2.0865
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1002.2029
Zero-point vibrational energy (Hartree): 0.126141
Internal energy at 0 K (Hartree): -434.09571
Internal energy at 298.15 K (Hartree): -434.088022
Enthalpy at 298.15 K (Hartree): -434.087078
Free energy at 298.15 K (Hartree): -434.12789
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1596.242961493
Atomization energy at 298.15 K (kcal/mol): -1605.6386537501
Atomization enthalpy at 298.15 K (kcal/mol): -1614.528573753
Atomization free energy at 298.15 K (kcal/mol): -1486.313424837