Molecule SMILES: CN1C2C(=O)C1C21CN1
Rotational constants A, B, C (GHz): 2.22615, 1.91325, 1.19582
Dipole moment mu (Debye): 4.0263
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1039.4535
Zero-point vibrational energy (Hartree): 0.134993
Internal energy at 0 K (Hartree): -417.895257
Internal energy at 298.15 K (Hartree): -417.887331
Enthalpy at 298.15 K (Hartree): -417.886387
Free energy at 298.15 K (Hartree): -417.927479
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1619.0610712601
Atomization energy at 298.15 K (kcal/mol): -1629.196596628
Atomization enthalpy at 298.15 K (kcal/mol): -1638.679512636
Atomization free energy at 298.15 K (kcal/mol): -1502.780516015