Molecule SMILES: CC12C3C4C(C(O)C13)N24
Rotational constants A, B, C (GHz): 3.37598, 1.58791, 1.39711
Dipole moment mu (Debye): 1.8108
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 975.8633
Zero-point vibrational energy (Hartree): 0.148561
Internal energy at 0 K (Hartree): -401.891533
Internal energy at 298.15 K (Hartree): -401.884187
Enthalpy at 298.15 K (Hartree): -401.883243
Free energy at 298.15 K (Hartree): -401.922893
Heat capacity at 298.15 K (cal/mol K): 29.757
Atomization energy at 0 K (kcal/mol): -1765.328399088
Atomization energy at 298.15 K (kcal/mol): -1776.7170599291
Atomization enthalpy at 298.15 K (kcal/mol): -1786.792971942
Atomization free energy at 298.15 K (kcal/mol): -1642.1295571181