Molecule SMILES: CC(=O)C1OCC(C)=C1
Rotational constants A, B, C (GHz): 3.14962, 1.09966, 0.98307
Dipole moment mu (Debye): 3.2569
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1301.4302
Zero-point vibrational energy (Hartree): 0.156884
Internal energy at 0 K (Hartree): -423.053186
Internal energy at 298.15 K (Hartree): -423.043669
Enthalpy at 298.15 K (Hartree): -423.042724
Free energy at 298.15 K (Hartree): -423.088235
Heat capacity at 298.15 K (cal/mol K): 33.873
Atomization energy at 0 K (kcal/mol): -1878.695430046
Atomization energy at 298.15 K (kcal/mol): -1889.610321592
Atomization enthalpy at 298.15 K (kcal/mol): -1900.278602101
Atomization free energy at 298.15 K (kcal/mol): -1751.178071138