Molecule SMILES: OC1C=CC2(O)CC12
Rotational constants A, B, C (GHz): 4.17714, 1.79311, 1.48023
Dipole moment mu (Debye): 1.422
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 855.4875
Zero-point vibrational energy (Hartree): 0.130239
Internal energy at 0 K (Hartree): -383.718937
Internal energy at 298.15 K (Hartree): -383.711582
Enthalpy at 298.15 K (Hartree): -383.710638
Free energy at 298.15 K (Hartree): -383.750044
Heat capacity at 298.15 K (cal/mol K): 28.789
Atomization energy at 0 K (kcal/mol): -1573.141845167
Atomization energy at 298.15 K (kcal/mol): -1582.74712543
Atomization enthalpy at 298.15 K (kcal/mol): -1591.637672942
Atomization free energy at 298.15 K (kcal/mol): -1465.6489259581