Molecule SMILES: CC1OC2CC(O)C2=C1
Rotational constants A, B, C (GHz): 3.26797, 1.2384, 1.05663
Dipole moment mu (Debye): 1.7392
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1191.9915
Zero-point vibrational energy (Hartree): 0.15871
Internal energy at 0 K (Hartree): -422.995888
Internal energy at 298.15 K (Hartree): -422.987481
Enthalpy at 298.15 K (Hartree): -422.986537
Free energy at 298.15 K (Hartree): -423.02885
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1842.7404193641
Atomization energy at 298.15 K (kcal/mol): -1854.3518459
Atomization enthalpy at 298.15 K (kcal/mol): -1865.020753918
Atomization free energy at 298.15 K (kcal/mol): -1713.913449173