Molecule SMILES: CCCOc1ccc[nH]1
Rotational constants A, B, C (GHz): 4.36977, 0.84554, 0.75547
Dipole moment mu (Debye): 1.3165
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.1775
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1556.4202
Zero-point vibrational energy (Hartree): 0.171631
Internal energy at 0 K (Hartree): -403.179714
Internal energy at 298.15 K (Hartree): -403.170525
Enthalpy at 298.15 K (Hartree): -403.169581
Free energy at 298.15 K (Hartree): -403.214514
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1945.8219503031
Atomization energy at 298.15 K (kcal/mol): -1957.831217545
Atomization enthalpy at 298.15 K (kcal/mol): -1969.093121568
Atomization free energy at 298.15 K (kcal/mol): -1811.410777521