Molecule SMILES: CC(O)CC1OC1C=O
Rotational constants A, B, C (GHz): 2.66873, 0.98397, 0.83174
Dipole moment mu (Debye): 2.1747
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1427.4884
Zero-point vibrational energy (Hartree): 0.155903
Internal energy at 0 K (Hartree): -460.146146
Internal energy at 298.15 K (Hartree): -460.13628
Enthalpy at 298.15 K (Hartree): -460.135335
Free energy at 298.15 K (Hartree): -460.181792
Heat capacity at 298.15 K (cal/mol K): 35.208
Atomization energy at 0 K (kcal/mol): -1800.3528139231
Atomization energy at 298.15 K (kcal/mol): -1811.0480773191
Atomization enthalpy at 298.15 K (kcal/mol): -1821.716357828
Atomization free energy at 298.15 K (kcal/mol): -1672.954054216