Molecule SMILES: OC1CCCOCC=C1
Rotational constants A, B, C (GHz): 2.42173, 1.38379, 1.00942
Dipole moment mu (Debye): 1.0391
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1223.6068
Zero-point vibrational energy (Hartree): 0.183881
Internal energy at 0 K (Hartree): -424.213921
Internal energy at 298.15 K (Hartree): -424.205286
Enthalpy at 298.15 K (Hartree): -424.204342
Free energy at 298.15 K (Hartree): -424.246777
Heat capacity at 298.15 K (cal/mol K): 33.985
Atomization energy at 0 K (kcal/mol): -1979.2154692471
Atomization energy at 298.15 K (kcal/mol): -1992.460929219
Atomization enthalpy at 298.15 K (kcal/mol): -2004.315829247
Atomization free energy at 298.15 K (kcal/mol): -1836.95102133