Molecule SMILES: CC1(CC=O)OCC=C1
Rotational constants A, B, C (GHz): 3.41632, 1.05063, 0.9961
Dipole moment mu (Debye): 3.7617
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1260.7703
Zero-point vibrational energy (Hartree): 0.156911
Internal energy at 0 K (Hartree): -423.041811
Internal energy at 298.15 K (Hartree): -423.032613
Enthalpy at 298.15 K (Hartree): -423.031669
Free energy at 298.15 K (Hartree): -423.076513
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1871.5575151711
Atomization energy at 298.15 K (kcal/mol): -1882.6725820881
Atomization enthalpy at 298.15 K (kcal/mol): -1893.3414901061
Atomization free energy at 298.15 K (kcal/mol): -1743.82241064