Molecule SMILES: C1CC23N=CN4C(C24)C13
Rotational constants A, B, C (GHz): 3.52893, 1.98193, 1.59822
Dipole moment mu (Debye): 2.0692
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 854.1347
Zero-point vibrational energy (Hartree): 0.138794
Internal energy at 0 K (Hartree): -380.804225
Internal energy at 298.15 K (Hartree): -380.798144
Enthalpy at 298.15 K (Hartree): -380.7972
Free energy at 298.15 K (Hartree): -380.834231
Heat capacity at 298.15 K (cal/mol K): 26
Atomization energy at 0 K (kcal/mol): -1698.613524735
Atomization energy at 298.15 K (kcal/mol): -1709.907431717
Atomization enthalpy at 298.15 K (kcal/mol): -1719.390347725
Atomization free energy at 298.15 K (kcal/mol): -1581.198433218