Molecule SMILES: CCCc1c(nc[nH]1)C
Rotational constants A, B, C (GHz): 3.01871, 0.98478, 0.78774
Dipole moment mu (Debye): 3.5001
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1514.1519
Zero-point vibrational energy (Hartree): 0.183229
Internal energy at 0 K (Hartree): -383.329102
Internal energy at 298.15 K (Hartree): -383.319374
Enthalpy at 298.15 K (Hartree): -383.31843
Free energy at 298.15 K (Hartree): -383.36465
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -2027.2933263
Atomization energy at 298.15 K (kcal/mol): -2039.8529189351
Atomization enthalpy at 298.15 K (kcal/mol): -2051.707818963
Atomization free energy at 298.15 K (kcal/mol): -1886.6139661171