Molecule SMILES: CCCCc1ccco1
Rotational constants A, B, C (GHz): 5.20717, 0.67459, 0.63942
Dipole moment mu (Debye): 0.4795
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1822.9271
Zero-point vibrational energy (Hartree): 0.182886
Internal energy at 0 K (Hartree): -387.13289
Internal energy at 298.15 K (Hartree): -387.123599
Enthalpy at 298.15 K (Hartree): -387.122654
Free energy at 298.15 K (Hartree): -387.168191
Heat capacity at 298.15 K (cal/mol K): 33.915
Atomization energy at 0 K (kcal/mol): -2065.043640231
Atomization energy at 298.15 K (kcal/mol): -2077.8780818081
Atomization enthalpy at 298.15 K (kcal/mol): -2089.732354327
Atomization free energy at 298.15 K (kcal/mol): -1924.5694754911