Molecule SMILES: CC1C=CC2(O)CC12
Rotational constants A, B, C (GHz): 4.09821, 1.74119, 1.44832
Dipole moment mu (Debye): 1.2179
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 911.8939
Zero-point vibrational energy (Hartree): 0.15384
Internal energy at 0 K (Hartree): -347.797928
Internal energy at 298.15 K (Hartree): -347.790372
Enthalpy at 298.15 K (Hartree): -347.789428
Free energy at 298.15 K (Hartree): -347.829124
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1759.0426414351
Atomization energy at 298.15 K (kcal/mol): -1770.2995253861
Atomization enthalpy at 298.15 K (kcal/mol): -1780.376064908
Atomization free energy at 298.15 K (kcal/mol): -1638.490632427