Molecule SMILES: CCOCC1OCC=C1
Rotational constants A, B, C (GHz): 3.29981, 1.04032, 0.85975
Dipole moment mu (Debye): 2.1905
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1397.859
Zero-point vibrational energy (Hartree): 0.181622
Internal energy at 0 K (Hartree): -424.217189
Internal energy at 298.15 K (Hartree): -424.207681
Enthalpy at 298.15 K (Hartree): -424.206736
Free energy at 298.15 K (Hartree): -424.252832
Heat capacity at 298.15 K (cal/mol K): 34.155
Atomization energy at 0 K (kcal/mol): -1981.2661686591
Atomization energy at 298.15 K (kcal/mol): -1993.963813274
Atomization enthalpy at 298.15 K (kcal/mol): -2005.818085793
Atomization free energy at 298.15 K (kcal/mol): -1840.7505883251