Molecule SMILES: CC(CO)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.55257, 1.07877, 0.9989
Dipole moment mu (Debye): 2.1641
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1352.5449
Zero-point vibrational energy (Hartree): 0.203904
Internal energy at 0 K (Hartree): -425.411386
Internal energy at 298.15 K (Hartree): -425.400938
Enthalpy at 298.15 K (Hartree): -425.399994
Free energy at 298.15 K (Hartree): -425.446797
Heat capacity at 298.15 K (cal/mol K): 38.632
Atomization energy at 0 K (kcal/mol): -2102.7839140181
Atomization energy at 298.15 K (kcal/mol): -2116.668805661
Atomization enthalpy at 298.15 K (kcal/mol): -2129.709697699
Atomization free energy at 298.15 K (kcal/mol): -1948.751789824