Molecule SMILES: C1C2C3C4C=CCC24N13
Rotational constants A, B, C (GHz): 3.86427, 1.73178, 1.47751
Dipole moment mu (Debye): 1.8129
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 916.633
Zero-point vibrational energy (Hartree): 0.149829
Internal energy at 0 K (Hartree): -364.692085
Internal energy at 298.15 K (Hartree): -364.685857
Enthalpy at 298.15 K (Hartree): -364.684912
Free energy at 298.15 K (Hartree): -364.722242
Heat capacity at 298.15 K (cal/mol K): 26.769
Atomization energy at 0 K (kcal/mol): -1776.8488368191
Atomization energy at 298.15 K (kcal/mol): -1788.9396802311
Atomization enthalpy at 298.15 K (kcal/mol): -1799.014964735
Atomization free energy at 298.15 K (kcal/mol): -1653.1511251941