Molecule SMILES: CC12C3C4C(N13)C(=O)C24
Rotational constants A, B, C (GHz): 3.09565, 1.79134, 1.46636
Dipole moment mu (Debye): 3.2466
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 914.4056
Zero-point vibrational energy (Hartree): 0.124559
Internal energy at 0 K (Hartree): -400.675132
Internal energy at 298.15 K (Hartree): -400.66829
Enthalpy at 298.15 K (Hartree): -400.667346
Free energy at 298.15 K (Hartree): -400.706238
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1629.8774438931
Atomization energy at 298.15 K (kcal/mol): -1639.8052637821
Atomization enthalpy at 298.15 K (kcal/mol): -1648.695183785
Atomization free energy at 298.15 K (kcal/mol): -1519.890176409