Molecule SMILES: COCC1OC(C)C=C1
Rotational constants A, B, C (GHz): 3.92662, 0.8433, 0.78447
Dipole moment mu (Debye): 1.1183
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1560.0104
Zero-point vibrational energy (Hartree): 0.18106
Internal energy at 0 K (Hartree): -424.221959
Internal energy at 298.15 K (Hartree): -424.212282
Enthalpy at 298.15 K (Hartree): -424.211338
Free energy at 298.15 K (Hartree): -424.257314
Heat capacity at 298.15 K (cal/mol K): 34.878
Atomization energy at 0 K (kcal/mol): -1984.2593865891
Atomization energy at 298.15 K (kcal/mol): -1996.850982183
Atomization enthalpy at 298.15 K (kcal/mol): -2008.705882211
Atomization free energy at 298.15 K (kcal/mol): -1843.563083663