Molecule SMILES: O=C1CC2(CN2)C11CN1
Rotational constants A, B, C (GHz): 2.50711, 1.63374, 1.16815
Dipole moment mu (Debye): 1.8073
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1062.5462
Zero-point vibrational energy (Hartree): 0.135977
Internal energy at 0 K (Hartree): -417.953959
Internal energy at 298.15 K (Hartree): -417.945969
Enthalpy at 298.15 K (Hartree): -417.945025
Free energy at 298.15 K (Hartree): -417.986627
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1655.897104578
Atomization energy at 298.15 K (kcal/mol): -1665.99246937
Atomization enthalpy at 298.15 K (kcal/mol): -1675.475385378
Atomization free energy at 298.15 K (kcal/mol): -1539.8964183471