Molecule SMILES: CCCc1c[nH]cn1
Rotational constants A, B, C (GHz): 6.56941, 1.04771, 0.9607
Dipole moment mu (Debye): 3.3263
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1241.6544
Zero-point vibrational energy (Hartree): 0.15572
Internal energy at 0 K (Hartree): -344.034388
Internal energy at 298.15 K (Hartree): -344.026416
Enthalpy at 298.15 K (Hartree): -344.025471
Free energy at 298.15 K (Hartree): -344.067392
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1746.548309736
Atomization energy at 298.15 K (kcal/mol): -1757.543522434
Atomization enthalpy at 298.15 K (kcal/mol): -1767.619434447
Atomization free energy at 298.15 K (kcal/mol): -1626.770646834