Molecule SMILES: CC12C3CN4C(CN13)C24
Rotational constants A, B, C (GHz): 2.82621, 1.87059, 1.82486
Dipole moment mu (Debye): 0.4022
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 894.1919
Zero-point vibrational energy (Hartree): 0.162625
Internal energy at 0 K (Hartree): -382.047661
Internal energy at 298.15 K (Hartree): -382.040959
Enthalpy at 298.15 K (Hartree): -382.040015
Free energy at 298.15 K (Hartree): -382.078282
Heat capacity at 298.15 K (cal/mol K): 28.088
Atomization energy at 0 K (kcal/mol): -1851.029185745
Atomization energy at 298.15 K (kcal/mol): -1863.710515126
Atomization enthalpy at 298.15 K (kcal/mol): -1874.379423144
Atomization free energy at 298.15 K (kcal/mol): -1720.629050491