Molecule SMILES: CC(O)(CO)C1CC1
Rotational constants A, B, C (GHz): 3.59465, 1.35191, 1.27914
Dipole moment mu (Debye): 2.477
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1058.5483
Zero-point vibrational energy (Hartree): 0.175486
Internal energy at 0 K (Hartree): -386.124409
Internal energy at 298.15 K (Hartree): -386.115242
Enthalpy at 298.15 K (Hartree): -386.114298
Free energy at 298.15 K (Hartree): -386.157769
Heat capacity at 298.15 K (cal/mol K): 34.803
Atomization energy at 0 K (kcal/mol): -1826.8939345871
Atomization energy at 298.15 K (kcal/mol): -1838.916379518
Atomization enthalpy at 298.15 K (kcal/mol): -1850.17891105
Atomization free energy at 298.15 K (kcal/mol): -1694.072869611