Molecule SMILES: CC(O)C1(CC1)C(C)O
Rotational constants A, B, C (GHz): 2.24318, 1.2904, 1.03502
Dipole moment mu (Debye): 0.6317
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1285.9052
Zero-point vibrational energy (Hartree): 0.203293
Internal energy at 0 K (Hartree): -425.411868
Internal energy at 298.15 K (Hartree): -425.401283
Enthalpy at 298.15 K (Hartree): -425.400339
Free energy at 298.15 K (Hartree): -425.446835
Heat capacity at 298.15 K (cal/mol K): 40.528
Atomization energy at 0 K (kcal/mol): -2103.0863733561
Atomization energy at 298.15 K (kcal/mol): -2116.8852962661
Atomization enthalpy at 298.15 K (kcal/mol): -2129.926188304
Atomization free energy at 298.15 K (kcal/mol): -1948.7756351661