Molecule SMILES: CCCOc1ccco1
Rotational constants A, B, C (GHz): 6.13826, 0.74227, 0.67047
Dipole moment mu (Debye): 1.1869
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1688.2941
Zero-point vibrational energy (Hartree): 0.158727
Internal energy at 0 K (Hartree): -423.051025
Internal energy at 298.15 K (Hartree): -423.041883
Enthalpy at 298.15 K (Hartree): -423.040939
Free energy at 298.15 K (Hartree): -423.086834
Heat capacity at 298.15 K (cal/mol K): 32.682
Atomization energy at 0 K (kcal/mol): -1877.3393830971
Atomization energy at 298.15 K (kcal/mol): -1888.489590518
Atomization enthalpy at 298.15 K (kcal/mol): -1899.158498536
Atomization free energy at 298.15 K (kcal/mol): -1750.298931029