Molecule SMILES: OC1C2C3C4C(C=C13)N24
Rotational constants A, B, C (GHz): 3.98583, 1.71332, 1.53059
Dipole moment mu (Debye): 1.5994
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 865.7866
Zero-point vibrational energy (Hartree): 0.125424
Internal energy at 0 K (Hartree): -400.622613
Internal energy at 298.15 K (Hartree): -400.616298
Enthalpy at 298.15 K (Hartree): -400.615354
Free energy at 298.15 K (Hartree): -400.652865
Heat capacity at 298.15 K (cal/mol K): 26.688
Atomization energy at 0 K (kcal/mol): -1596.9212987221
Atomization energy at 298.15 K (kcal/mol): -1607.1798158541
Atomization enthalpy at 298.15 K (kcal/mol): -1616.069735857
Atomization free energy at 298.15 K (kcal/mol): -1486.3981385521