Molecule SMILES: CCCOc1ccoc1
Rotational constants A, B, C (GHz): 6.18918, 0.7062, 0.64147
Dipole moment mu (Debye): 1.1903
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1739.8695
Zero-point vibrational energy (Hartree): 0.159135
Internal energy at 0 K (Hartree): -423.045852
Internal energy at 298.15 K (Hartree): -423.036931
Enthalpy at 298.15 K (Hartree): -423.035987
Free energy at 298.15 K (Hartree): -423.080407
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -1874.0932790401
Atomization energy at 298.15 K (kcal/mol): -1885.38216595
Atomization enthalpy at 298.15 K (kcal/mol): -1896.051073968
Atomization free energy at 298.15 K (kcal/mol): -1746.265930686