Molecule SMILES: C1CC2=CCCOCC12
Rotational constants A, B, C (GHz): 2.82385, 1.50829, 1.07514
Dipole moment mu (Debye): 1.3193
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1160.4633
Zero-point vibrational energy (Hartree): 0.184986
Internal energy at 0 K (Hartree): -387.079495
Internal energy at 298.15 K (Hartree): -387.071613
Enthalpy at 298.15 K (Hartree): -387.070668
Free energy at 298.15 K (Hartree): -387.111706
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -2031.5377971761
Atomization energy at 298.15 K (kcal/mol): -2045.2563989341
Atomization enthalpy at 298.15 K (kcal/mol): -2057.110671453
Atomization free energy at 298.15 K (kcal/mol): -1889.1246296261