Molecule SMILES: CC(O)(CO)C1(O)CC1
Rotational constants A, B, C (GHz): 2.53773, 1.21971, 1.14549
Dipole moment mu (Debye): 2.9404
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1204.0669
Zero-point vibrational energy (Hartree): 0.180071
Internal energy at 0 K (Hartree): -461.341054
Internal energy at 298.15 K (Hartree): -461.331095
Enthalpy at 298.15 K (Hartree): -461.330151
Free energy at 298.15 K (Hartree): -461.375133
Heat capacity at 298.15 K (cal/mol K): 38.773
Atomization energy at 0 K (kcal/mol): -1922.3167181811
Atomization energy at 298.15 K (kcal/mol): -1934.730728728
Atomization enthalpy at 298.15 K (kcal/mol): -1946.585628756
Atomization free energy at 298.15 K (kcal/mol): -1780.563690099