Molecule SMILES: CC12C3C4C5C(C5N13)C24
Rotational constants A, B, C (GHz): 3.629, 1.82722, 1.81007
Dipole moment mu (Debye): 1.4695
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 857.3801
Zero-point vibrational energy (Hartree): 0.149908
Internal energy at 0 K (Hartree): -364.74602
Internal energy at 298.15 K (Hartree): -364.739825
Enthalpy at 298.15 K (Hartree): -364.738881
Free energy at 298.15 K (Hartree): -364.776158
Heat capacity at 298.15 K (cal/mol K): 26.7
Atomization energy at 0 K (kcal/mol): -1810.693534734
Atomization energy at 298.15 K (kcal/mol): -1822.8050859431
Atomization enthalpy at 298.15 K (kcal/mol): -1832.880997956
Atomization free energy at 298.15 K (kcal/mol): -1686.9839004381