Molecule SMILES: CCOC1OCC(C)=C1
Rotational constants A, B, C (GHz): 4.19808, 0.82778, 0.76723
Dipole moment mu (Debye): 1.2058
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1599.4936
Zero-point vibrational energy (Hartree): 0.181005
Internal energy at 0 K (Hartree): -424.239091
Internal energy at 298.15 K (Hartree): -424.229296
Enthalpy at 298.15 K (Hartree): -424.228352
Free energy at 298.15 K (Hartree): -424.274511
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -1995.009870777
Atomization energy at 298.15 K (kcal/mol): -2007.527420309
Atomization enthalpy at 298.15 K (kcal/mol): -2019.382320337
Atomization free energy at 298.15 K (kcal/mol): -1854.354355936