Molecule SMILES: CC1C2C3C4C(CN23)N14
Rotational constants A, B, C (GHz): 3.08894, 1.89614, 1.63113
Dipole moment mu (Debye): 0.2121
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 906.3081
Zero-point vibrational energy (Hartree): 0.162974
Internal energy at 0 K (Hartree): -382.044688
Internal energy at 298.15 K (Hartree): -382.03815
Enthalpy at 298.15 K (Hartree): -382.037205
Free energy at 298.15 K (Hartree): -382.075243
Heat capacity at 298.15 K (cal/mol K): 27.569
Atomization energy at 0 K (kcal/mol): -1849.1636014881
Atomization energy at 298.15 K (kcal/mol): -1861.9478423451
Atomization enthalpy at 298.15 K (kcal/mol): -1872.616122854
Atomization free energy at 298.15 K (kcal/mol): -1718.7220506401