Molecule SMILES: O=C1CC2(CN2)C11CO1
Rotational constants A, B, C (GHz): 2.49114, 1.65667, 1.1707
Dipole moment mu (Debye): 3.2
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1045.8516
Zero-point vibrational energy (Hartree): 0.12306
Internal energy at 0 K (Hartree): -437.830512
Internal energy at 298.15 K (Hartree): -437.822618
Enthalpy at 298.15 K (Hartree): -437.821674
Free energy at 298.15 K (Hartree): -437.863134
Heat capacity at 298.15 K (cal/mol K): 29.703
Atomization energy at 0 K (kcal/mol): -1590.70393955
Atomization energy at 298.15 K (kcal/mol): -1599.970992462
Atomization enthalpy at 298.15 K (kcal/mol): -1608.860912465
Atomization free energy at 298.15 K (kcal/mol): -1481.411952038