Molecule SMILES: CCn1cc(nc1C)C
Rotational constants A, B, C (GHz): 2.65903, 1.23814, 0.91454
Dipole moment mu (Debye): 3.5043
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1362.6236
Zero-point vibrational energy (Hartree): 0.182298
Internal energy at 0 K (Hartree): -383.332052
Internal energy at 298.15 K (Hartree): -383.322091
Enthalpy at 298.15 K (Hartree): -383.321146
Free energy at 298.15 K (Hartree): -383.367446
Heat capacity at 298.15 K (cal/mol K): 35.795
Atomization energy at 0 K (kcal/mol): -2029.14447785
Atomization energy at 298.15 K (kcal/mol): -2041.5578608881
Atomization enthalpy at 298.15 K (kcal/mol): -2053.412133407
Atomization free energy at 298.15 K (kcal/mol): -1888.368481281