Molecule SMILES: CC(O)C1CC(C)C1O
Rotational constants A, B, C (GHz): 2.92277, 1.09176, 0.8894
Dipole moment mu (Debye): 2.8291
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1401.8988
Zero-point vibrational energy (Hartree): 0.204414
Internal energy at 0 K (Hartree): -425.421152
Internal energy at 298.15 K (Hartree): -425.410891
Enthalpy at 298.15 K (Hartree): -425.409947
Free energy at 298.15 K (Hartree): -425.456334
Heat capacity at 298.15 K (cal/mol K): 38.816
Atomization energy at 0 K (kcal/mol): -2108.9121669121
Atomization energy at 298.15 K (kcal/mol): -2122.914402738
Atomization enthalpy at 298.15 K (kcal/mol): -2135.955294776
Atomization free energy at 298.15 K (kcal/mol): -1954.7363431571