Molecule SMILES: C1C2C3CC4C(C2O3)N14
Rotational constants A, B, C (GHz): 2.8409, 2.1638, 2.01099
Dipole moment mu (Debye): 1.1878
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 807.2659
Zero-point vibrational energy (Hartree): 0.152736
Internal energy at 0 K (Hartree): -401.924953
Internal energy at 298.15 K (Hartree): -401.919337
Enthalpy at 298.15 K (Hartree): -401.918393
Free energy at 298.15 K (Hartree): -401.954527
Heat capacity at 298.15 K (cal/mol K): 24.952
Atomization energy at 0 K (kcal/mol): -1786.2997498681
Atomization energy at 298.15 K (kcal/mol): -1798.7740012791
Atomization enthalpy at 298.15 K (kcal/mol): -1808.849913292
Atomization free energy at 298.15 K (kcal/mol): -1661.9801768241