Molecule SMILES: CC(O)C1=C(C)OC=C1
Rotational constants A, B, C (GHz): 2.53802, 1.4141, 0.9537
Dipole moment mu (Debye): 1.0674
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1237.6013
Zero-point vibrational energy (Hartree): 0.15842
Internal energy at 0 K (Hartree): -423.062407
Internal energy at 298.15 K (Hartree): -423.053191
Enthalpy at 298.15 K (Hartree): -423.052247
Free energy at 298.15 K (Hartree): -423.096619
Heat capacity at 298.15 K (cal/mol K): 34.327
Atomization energy at 0 K (kcal/mol): -1884.4816905351
Atomization energy at 298.15 K (kcal/mol): -1895.5854622901
Atomization enthalpy at 298.15 K (kcal/mol): -1906.2543703081
Atomization free energy at 298.15 K (kcal/mol): -1756.439106594