Molecule SMILES: CC1C2OCC1(O)C=C2
Rotational constants A, B, C (GHz): 2.18807, 2.03713, 1.58819
Dipole moment mu (Debye): 1.3513
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 947.6633
Zero-point vibrational energy (Hartree): 0.15975
Internal energy at 0 K (Hartree): -423.019663
Internal energy at 298.15 K (Hartree): -423.011755
Enthalpy at 298.15 K (Hartree): -423.010811
Free energy at 298.15 K (Hartree): -423.051365
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1857.6594458391
Atomization energy at 298.15 K (kcal/mol): -1869.583999366
Atomization enthalpy at 298.15 K (kcal/mol): -1880.252907384
Atomization free energy at 298.15 K (kcal/mol): -1728.041814308