Molecule SMILES: OC12CC(COC1)C=C2
Rotational constants A, B, C (GHz): 2.62616, 1.81686, 1.51471
Dipole moment mu (Debye): 0.5699
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 948.5763
Zero-point vibrational energy (Hartree): 0.161475
Internal energy at 0 K (Hartree): -423.028194
Internal energy at 298.15 K (Hartree): -423.020924
Enthalpy at 298.15 K (Hartree): -423.01998
Free energy at 298.15 K (Hartree): -423.059216
Heat capacity at 298.15 K (cal/mol K): 30.364
Atomization energy at 0 K (kcal/mol): -1863.012725118
Atomization energy at 298.15 K (kcal/mol): -1875.3376293871
Atomization enthalpy at 298.15 K (kcal/mol): -1886.006537405
Atomization free energy at 298.15 K (kcal/mol): -1732.9683874671