Molecule SMILES: CCCCc1ccoc1
Rotational constants A, B, C (GHz): 5.26716, 0.64195, 0.61452
Dipole moment mu (Debye): 0.8701
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1874.1052
Zero-point vibrational energy (Hartree): 0.182894
Internal energy at 0 K (Hartree): -387.128486
Internal energy at 298.15 K (Hartree): -387.119162
Enthalpy at 298.15 K (Hartree): -387.118218
Free energy at 298.15 K (Hartree): -387.163991
Heat capacity at 298.15 K (cal/mol K): 33.951
Atomization energy at 0 K (kcal/mol): -2062.2800905951
Atomization energy at 298.15 K (kcal/mol): -2075.0938243751
Atomization enthalpy at 298.15 K (kcal/mol): -2086.948724403
Atomization free energy at 298.15 K (kcal/mol): -1921.9339376911