Molecule SMILES: CC1CC(C)C(=O)O1
Rotational constants A, B, C (GHz): 3.40127, 1.70963, 1.23855
Dipole moment mu (Debye): 4.2328
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1006.9419
Zero-point vibrational energy (Hartree): 0.153909
Internal energy at 0 K (Hartree): -385.00595
Internal energy at 298.15 K (Hartree): -384.9979
Enthalpy at 298.15 K (Hartree): -384.996956
Free energy at 298.15 K (Hartree): -385.038359
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1752.9024658701
Atomization energy at 298.15 K (kcal/mol): -1763.8487328661
Atomization enthalpy at 298.15 K (kcal/mol): -1773.925272388
Atomization free energy at 298.15 K (kcal/mol): -1632.8556016071