Molecule SMILES: CC1OC2CC(O)C=C12
Rotational constants A, B, C (GHz): 3.33586, 1.19127, 1.02276
Dipole moment mu (Debye): 2.491
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1215.4835
Zero-point vibrational energy (Hartree): 0.158915
Internal energy at 0 K (Hartree): -422.993315
Internal energy at 298.15 K (Hartree): -422.984898
Enthalpy at 298.15 K (Hartree): -422.983954
Free energy at 298.15 K (Hartree): -423.026275
Heat capacity at 298.15 K (cal/mol K): 32.385
Atomization energy at 0 K (kcal/mol): -1841.1258387071
Atomization energy at 298.15 K (kcal/mol): -1852.7309901531
Atomization enthalpy at 298.15 K (kcal/mol): -1863.399898171
Atomization free energy at 298.15 K (kcal/mol): -1712.297613498