Molecule SMILES: CC(O)(CO)C1CO1
Rotational constants A, B, C (GHz): 3.64001, 1.4547, 1.33148
Dipole moment mu (Debye): 2.3298
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 988.1969
Zero-point vibrational energy (Hartree): 0.152061
Internal energy at 0 K (Hartree): -422.051917
Internal energy at 298.15 K (Hartree): -422.043324
Enthalpy at 298.15 K (Hartree): -422.04238
Free energy at 298.15 K (Hartree): -422.084603
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1645.0713193101
Atomization energy at 298.15 K (kcal/mol): -1655.67622141
Atomization enthalpy at 298.15 K (kcal/mol): -1665.752760932
Atomization free energy at 298.15 K (kcal/mol): -1524.9422513681