Molecule SMILES: CC1C(=O)OCC11CC1
Rotational constants A, B, C (GHz): 2.7437, 1.42526, 1.16564
Dipole moment mu (Debye): 4.3131
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1116.7033
Zero-point vibrational energy (Hartree): 0.15976
Internal energy at 0 K (Hartree): -423.063625
Internal energy at 298.15 K (Hartree): -423.055255
Enthalpy at 298.15 K (Hartree): -423.054311
Free energy at 298.15 K (Hartree): -423.096717
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -1885.2459964971
Atomization energy at 298.15 K (kcal/mol): -1896.880640866
Atomization enthalpy at 298.15 K (kcal/mol): -1907.549548884
Atomization free energy at 298.15 K (kcal/mol): -1756.500602476