Molecule SMILES: O=C1CC2C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.77328, 1.74, 1.52127
Dipole moment mu (Debye): 2.7802
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 869.5267
Zero-point vibrational energy (Hartree): 0.126762
Internal energy at 0 K (Hartree): -400.708373
Internal energy at 298.15 K (Hartree): -400.702364
Enthalpy at 298.15 K (Hartree): -400.70142
Free energy at 298.15 K (Hartree): -400.738686
Heat capacity at 298.15 K (cal/mol K): 25.082
Atomization energy at 0 K (kcal/mol): -1650.7364705621
Atomization energy at 298.15 K (kcal/mol): -1661.187005448
Atomization enthalpy at 298.15 K (kcal/mol): -1670.076925451
Atomization free energy at 298.15 K (kcal/mol): -1540.251588441