Molecule SMILES: CC(C)(C=O)OCCO
Rotational constants A, B, C (GHz): 2.90665, 0.86836, 0.80481
Dipole moment mu (Debye): 2.3358
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1519.2345
Zero-point vibrational energy (Hartree): 0.177904
Internal energy at 0 K (Hartree): -461.362339
Internal energy at 298.15 K (Hartree): -461.351236
Enthalpy at 298.15 K (Hartree): -461.350291
Free energy at 298.15 K (Hartree): -461.399973
Heat capacity at 298.15 K (cal/mol K): 38.978
Atomization energy at 0 K (kcal/mol): -1935.6732472461
Atomization energy at 298.15 K (kcal/mol): -1947.3693874971
Atomization enthalpy at 298.15 K (kcal/mol): -1959.223660016
Atomization free energy at 298.15 K (kcal/mol): -1796.151013659