Molecule SMILES: CC1CC(C)=CC(=O)O1
Rotational constants A, B, C (GHz): 1.95167, 1.65919, 0.92926
Dipole moment mu (Debye): 5.2579
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1268.6645
Zero-point vibrational energy (Hartree): 0.158817
Internal energy at 0 K (Hartree): -423.092232
Internal energy at 298.15 K (Hartree): -423.083392
Enthalpy at 298.15 K (Hartree): -423.082448
Free energy at 298.15 K (Hartree): -423.125645
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1903.1971464601
Atomization energy at 298.15 K (kcal/mol): -1914.5368615991
Atomization enthalpy at 298.15 K (kcal/mol): -1925.205769617
Atomization free energy at 298.15 K (kcal/mol): -1774.6531828281