Molecule SMILES: CC12C3C4CC(CN13)C24
Rotational constants A, B, C (GHz): 3.24326, 1.75373, 1.58389
Dipole moment mu (Debye): 1.3334
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 946.8797
Zero-point vibrational energy (Hartree): 0.173702
Internal energy at 0 K (Hartree): -365.968478
Internal energy at 298.15 K (Hartree): -365.961625
Enthalpy at 298.15 K (Hartree): -365.960681
Free energy at 298.15 K (Hartree): -365.999224
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1949.9453119421
Atomization energy at 298.15 K (kcal/mol): -1963.4210677171
Atomization enthalpy at 298.15 K (kcal/mol): -1974.68297174
Atomization free energy at 298.15 K (kcal/mol): -1813.2462413461