Molecule SMILES: CC(O)C1CO1
Rotational constants A, B, C (GHz): 6.45091, 2.82383, 2.41929
Dipole moment mu (Debye): 1.5413
Isotropic polarizability alpha (Bohr^3): 49.27
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.351
Electronic spatial extent r2 (Bohr^2): 573.6363
Zero-point vibrational energy (Hartree): 0.118887
Internal energy at 0 K (Hartree): -307.545457
Internal energy at 298.15 K (Hartree): -307.539022
Enthalpy at 298.15 K (Hartree): -307.538078
Free energy at 298.15 K (Hartree): -307.57526
Heat capacity at 298.15 K (cal/mol K): 23.351
Atomization energy at 0 K (kcal/mol): -1271.977685743
Atomization energy at 298.15 K (kcal/mol): -1280.38191378
Atomization enthalpy at 298.15 K (kcal/mol): -1288.0877243
Atomization free energy at 298.15 K (kcal/mol): -1181.920731608