Molecule SMILES: CC1C2C3C4C(CN24)N13
Rotational constants A, B, C (GHz): 2.99177, 2.00514, 1.80201
Dipole moment mu (Debye): 0.3894
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 867.1378
Zero-point vibrational energy (Hartree): 0.162112
Internal energy at 0 K (Hartree): -381.950197
Internal energy at 298.15 K (Hartree): -381.9436
Enthalpy at 298.15 K (Hartree): -381.942656
Free energy at 298.15 K (Hartree): -381.981094
Heat capacity at 298.15 K (cal/mol K): 27.431
Atomization energy at 0 K (kcal/mol): -1789.8696485691
Atomization energy at 298.15 K (kcal/mol): -1802.6168663951
Atomization enthalpy at 298.15 K (kcal/mol): -1813.285774413
Atomization free energy at 298.15 K (kcal/mol): -1659.6427057991