Molecule SMILES: CCCCc1cc[nH]n1
Rotational constants A, B, C (GHz): 5.24243, 0.65647, 0.63283
Dipole moment mu (Debye): 1.8947
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1841.6536
Zero-point vibrational energy (Hartree): 0.184138
Internal energy at 0 K (Hartree): -383.305943
Internal energy at 298.15 K (Hartree): -383.296592
Enthalpy at 298.15 K (Hartree): -383.295648
Free energy at 298.15 K (Hartree): -383.341569
Heat capacity at 298.15 K (cal/mol K): 33.971
Atomization energy at 0 K (kcal/mol): -2012.760845369
Atomization energy at 298.15 K (kcal/mol): -2025.557008897
Atomization enthalpy at 298.15 K (kcal/mol): -2037.411908925
Atomization free energy at 298.15 K (kcal/mol): -1872.1304308881