Molecule SMILES: C1C2C3C4C5C(C5N34)N12
Rotational constants A, B, C (GHz): 3.30154, 2.16522, 1.74978
Dipole moment mu (Debye): 1.7981
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 813.0362
Zero-point vibrational energy (Hartree): 0.139423
Internal energy at 0 K (Hartree): -380.762048
Internal energy at 298.15 K (Hartree): -380.756291
Enthalpy at 298.15 K (Hartree): -380.755347
Free energy at 298.15 K (Hartree): -380.791731
Heat capacity at 298.15 K (cal/mol K): 25.276
Atomization energy at 0 K (kcal/mol): -1672.1470776421
Atomization energy at 298.15 K (kcal/mol): -1683.6442975401
Atomization enthalpy at 298.15 K (kcal/mol): -1693.127213548
Atomization free energy at 298.15 K (kcal/mol): -1554.5293007181