Molecule SMILES: CC(C)OC(=O)CCO
Rotational constants A, B, C (GHz): 4.2273, 0.6665, 0.6248
Dipole moment mu (Debye): 0.5963
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1856.6997
Zero-point vibrational energy (Hartree): 0.179056
Internal energy at 0 K (Hartree): -461.405979
Internal energy at 298.15 K (Hartree): -461.394847
Enthalpy at 298.15 K (Hartree): -461.393903
Free energy at 298.15 K (Hartree): -461.443659
Heat capacity at 298.15 K (cal/mol K): 38.489
Atomization energy at 0 K (kcal/mol): -1963.0577400061
Atomization energy at 298.15 K (kcal/mol): -1974.7356824961
Atomization enthalpy at 298.15 K (kcal/mol): -1986.5905825241
Atomization free energy at 298.15 K (kcal/mol): -1823.5643718331