Molecule SMILES: C1C2C3C4C5C(C5N14)N23
Rotational constants A, B, C (GHz): 3.0896, 2.50713, 2.12698
Dipole moment mu (Debye): 0.3476
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 744.8019
Zero-point vibrational energy (Hartree): 0.140983
Internal energy at 0 K (Hartree): -380.807943
Internal energy at 298.15 K (Hartree): -380.802801
Enthalpy at 298.15 K (Hartree): -380.801857
Free energy at 298.15 K (Hartree): -380.837056
Heat capacity at 298.15 K (cal/mol K): 23.371
Atomization energy at 0 K (kcal/mol): -1700.9466031971
Atomization energy at 298.15 K (kcal/mol): -1712.8297411301
Atomization enthalpy at 298.15 K (kcal/mol): -1722.312657138
Atomization free energy at 298.15 K (kcal/mol): -1582.9711461431