Molecule SMILES: CCOC1(C)OCC=C1
Rotational constants A, B, C (GHz): 2.78866, 1.14992, 1.04346
Dipole moment mu (Debye): 0.7404
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1297.4405
Zero-point vibrational energy (Hartree): 0.180635
Internal energy at 0 K (Hartree): -424.235205
Internal energy at 298.15 K (Hartree): -424.22564
Enthalpy at 298.15 K (Hartree): -424.224696
Free energy at 298.15 K (Hartree): -424.269858
Heat capacity at 298.15 K (cal/mol K): 35.513
Atomization energy at 0 K (kcal/mol): -1992.5713708031
Atomization energy at 298.15 K (kcal/mol): -2005.233247405
Atomization enthalpy at 298.15 K (kcal/mol): -2017.088147433
Atomization free energy at 298.15 K (kcal/mol): -1851.4345565591