Molecule SMILES: CC1=C2C(O)CC2CC1
Rotational constants A, B, C (GHz): 2.2218, 1.68132, 1.04781
Dipole moment mu (Debye): 1.1702
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1193.1913
Zero-point vibrational energy (Hartree): 0.18283
Internal energy at 0 K (Hartree): -387.081119
Internal energy at 298.15 K (Hartree): -387.072286
Enthalpy at 298.15 K (Hartree): -387.071342
Free energy at 298.15 K (Hartree): -387.114353
Heat capacity at 298.15 K (cal/mol K): 34.076
Atomization energy at 0 K (kcal/mol): -2032.5568717921
Atomization energy at 298.15 K (kcal/mol): -2045.6787124911
Atomization enthalpy at 298.15 K (kcal/mol): -2057.533612519
Atomization free energy at 298.15 K (kcal/mol): -1890.785645949