Molecule SMILES: CC12C3C4C(C(O)C14)N23
Rotational constants A, B, C (GHz): 3.44553, 1.58627, 1.37827
Dipole moment mu (Debye): 0.4765
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 977.9891
Zero-point vibrational energy (Hartree): 0.148062
Internal energy at 0 K (Hartree): -401.85788
Internal energy at 298.15 K (Hartree): -401.850582
Enthalpy at 298.15 K (Hartree): -401.849638
Free energy at 298.15 K (Hartree): -401.889165
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1744.2108387111
Atomization energy at 298.15 K (kcal/mol): -1755.6296199841
Atomization enthalpy at 298.15 K (kcal/mol): -1765.705531997
Atomization free energy at 298.15 K (kcal/mol): -1620.9649335661