Molecule SMILES: C1C2C3CC4C(CN34)N12
Rotational constants A, B, C (GHz): 2.83528, 2.20195, 1.77423
Dipole moment mu (Debye): 1.3481
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 851.9571
Zero-point vibrational energy (Hartree): 0.163795
Internal energy at 0 K (Hartree): -381.978761
Internal energy at 298.15 K (Hartree): -381.972775
Enthalpy at 298.15 K (Hartree): -381.971831
Free energy at 298.15 K (Hartree): -382.008622
Heat capacity at 298.15 K (cal/mol K): 26.594
Atomization energy at 0 K (kcal/mol): -1807.7938156451
Atomization energy at 298.15 K (kcal/mol): -1820.9244414701
Atomization enthalpy at 298.15 K (kcal/mol): -1831.593349488
Atomization free energy at 298.15 K (kcal/mol): -1676.9167735511