Molecule SMILES: C1C2C3C4C5C(C5N23)C14
Rotational constants A, B, C (GHz): 3.01111, 2.42156, 2.05648
Dipole moment mu (Debye): 1.621
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 775.7477
Zero-point vibrational energy (Hartree): 0.15274
Internal energy at 0 K (Hartree): -364.773052
Internal energy at 298.15 K (Hartree): -364.767762
Enthalpy at 298.15 K (Hartree): -364.766818
Free energy at 298.15 K (Hartree): -364.802265
Heat capacity at 298.15 K (cal/mol K): 24.295
Atomization energy at 0 K (kcal/mol): -1827.6563580221
Atomization energy at 298.15 K (kcal/mol): -1840.3358048761
Atomization enthalpy at 298.15 K (kcal/mol): -1850.411716889
Atomization free energy at 298.15 K (kcal/mol): -1703.3662779011