Molecule SMILES: CCOCc1ccco1
Rotational constants A, B, C (GHz): 5.12573, 0.73542, 0.70255
Dipole moment mu (Debye): 0.9916
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1668.2665
Zero-point vibrational energy (Hartree): 0.158796
Internal energy at 0 K (Hartree): -423.047044
Internal energy at 298.15 K (Hartree): -423.037989
Enthalpy at 298.15 K (Hartree): -423.037045
Free energy at 298.15 K (Hartree): -423.082338
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1874.8412697681
Atomization energy at 298.15 K (kcal/mol): -1886.0460704721
Atomization enthalpy at 298.15 K (kcal/mol): -1896.71497849
Atomization free energy at 298.15 K (kcal/mol): -1747.477650565