Molecule SMILES: CC1(O)C2OC1C=C2
Rotational constants A, B, C (GHz): 3.49621, 2.34059, 1.89832
Dipole moment mu (Debye): 1.9555
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 754.9353
Zero-point vibrational energy (Hartree): 0.129609
Internal energy at 0 K (Hartree): -383.688225
Internal energy at 298.15 K (Hartree): -383.681207
Enthalpy at 298.15 K (Hartree): -383.680262
Free energy at 298.15 K (Hartree): -383.718809
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1553.869788759
Atomization energy at 298.15 K (kcal/mol): -1563.686539555
Atomization enthalpy at 298.15 K (kcal/mol): -1572.576459558
Atomization free energy at 298.15 K (kcal/mol): -1446.048682343