Molecule SMILES: CCCCc1cnc[nH]1
Rotational constants A, B, C (GHz): 5.33256, 0.6547, 0.62633
Dipole moment mu (Debye): 3.8589
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1845.9617
Zero-point vibrational energy (Hartree): 0.184156
Internal energy at 0 K (Hartree): -383.321916
Internal energy at 298.15 K (Hartree): -383.31255
Enthalpy at 298.15 K (Hartree): -383.311606
Free energy at 298.15 K (Hartree): -383.357457
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -2022.7840466261
Atomization energy at 298.15 K (kcal/mol): -2035.5707975191
Atomization enthalpy at 298.15 K (kcal/mol): -2047.425697547
Atomization free energy at 298.15 K (kcal/mol): -1882.1002938801