Molecule SMILES: OCC1CCOCC=C1
Rotational constants A, B, C (GHz): 3.16038, 1.05894, 0.83708
Dipole moment mu (Debye): 1.5351
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1389.6677
Zero-point vibrational energy (Hartree): 0.183435
Internal energy at 0 K (Hartree): -424.216875
Internal energy at 298.15 K (Hartree): -424.20782
Enthalpy at 298.15 K (Hartree): -424.206876
Free energy at 298.15 K (Hartree): -424.251098
Heat capacity at 298.15 K (cal/mol K): 34.004
Atomization energy at 0 K (kcal/mol): -1981.0691308331
Atomization energy at 298.15 K (kcal/mol): -1994.0510370251
Atomization enthalpy at 298.15 K (kcal/mol): -2005.9059370531
Atomization free energy at 298.15 K (kcal/mol): -1839.662487719