Molecule SMILES: C1C2C3CC4(CO4)C3N12
Rotational constants A, B, C (GHz): 3.45344, 1.56408, 1.38606
Dipole moment mu (Debye): 2.5089
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 973.2292
Zero-point vibrational energy (Hartree): 0.148502
Internal energy at 0 K (Hartree): -401.846255
Internal energy at 298.15 K (Hartree): -401.839298
Enthalpy at 298.15 K (Hartree): -401.838353
Free energy at 298.15 K (Hartree): -401.877397
Heat capacity at 298.15 K (cal/mol K): 28.495
Atomization energy at 0 K (kcal/mol): -1736.9160465861
Atomization energy at 298.15 K (kcal/mol): -1748.5488084281
Atomization enthalpy at 298.15 K (kcal/mol): -1758.624092932
Atomization free energy at 298.15 K (kcal/mol): -1613.580407654