Molecule SMILES: CCOCC1=CCCC1
Rotational constants A, B, C (GHz): 4.81679, 0.69221, 0.62058
Dipole moment mu (Debye): 1.0252
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1881.3129
Zero-point vibrational energy (Hartree): 0.205411
Internal energy at 0 K (Hartree): -388.30417
Internal energy at 298.15 K (Hartree): -388.294192
Enthalpy at 298.15 K (Hartree): -388.293248
Free energy at 298.15 K (Hartree): -388.340169
Heat capacity at 298.15 K (cal/mol K): 35.849
Atomization energy at 0 K (kcal/mol): -2172.180761837
Atomization energy at 298.15 K (kcal/mol): -2186.361210219
Atomization enthalpy at 298.15 K (kcal/mol): -2199.402102257
Atomization free energy at 298.15 K (kcal/mol): -2018.773636607