Molecule SMILES: CCOC1OC(C)C=C1
Rotational constants A, B, C (GHz): 3.06985, 1.015, 0.89201
Dipole moment mu (Debye): 0.707
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1424.3393
Zero-point vibrational energy (Hartree): 0.181196
Internal energy at 0 K (Hartree): -424.237177
Internal energy at 298.15 K (Hartree): -424.227622
Enthalpy at 298.15 K (Hartree): -424.226678
Free energy at 298.15 K (Hartree): -424.272371
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -1993.808818551
Atomization energy at 298.15 K (kcal/mol): -2006.476970243
Atomization enthalpy at 298.15 K (kcal/mol): -2018.331870271
Atomization free energy at 298.15 K (kcal/mol): -1853.0114866761