Molecule SMILES: CC(O)C12CC1(O)CC2
Rotational constants A, B, C (GHz): 2.50775, 1.25054, 1.19525
Dipole moment mu (Debye): 1.6842
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1198.8985
Zero-point vibrational energy (Hartree): 0.180678
Internal energy at 0 K (Hartree): -424.1951
Internal energy at 298.15 K (Hartree): -424.185438
Enthalpy at 298.15 K (Hartree): -424.184494
Free energy at 298.15 K (Hartree): -424.229229
Heat capacity at 298.15 K (cal/mol K): 36.881
Atomization energy at 0 K (kcal/mol): -1967.4051223581
Atomization energy at 298.15 K (kcal/mol): -1980.006130587
Atomization enthalpy at 298.15 K (kcal/mol): -1991.861030615
Atomization free energy at 298.15 K (kcal/mol): -1825.939493398