Molecule SMILES: C1CC2=CCCOC2O1
Rotational constants A, B, C (GHz): 3.07985, 1.58092, 1.17788
Dipole moment mu (Debye): 2.6913
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1069.7322
Zero-point vibrational energy (Hartree): 0.16203
Internal energy at 0 K (Hartree): -423.037453
Internal energy at 298.15 K (Hartree): -423.029959
Enthalpy at 298.15 K (Hartree): -423.029015
Free energy at 298.15 K (Hartree): -423.069837
Heat capacity at 298.15 K (cal/mol K): 29.069
Atomization energy at 0 K (kcal/mol): -1868.8228309491
Atomization energy at 298.15 K (kcal/mol): -1881.0071732021
Atomization enthalpy at 298.15 K (kcal/mol): -1891.6760812201
Atomization free energy at 298.15 K (kcal/mol): -1739.6331605561