Molecule SMILES: C1CC(=O)COCC1=O
Rotational constants A, B, C (GHz): 2.89923, 1.31072, 0.99394
Dipole moment mu (Debye): 0.7499
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1159.8618
Zero-point vibrational energy (Hartree): 0.135505
Internal energy at 0 K (Hartree): -458.993019
Internal energy at 298.15 K (Hartree): -458.984755
Enthalpy at 298.15 K (Hartree): -458.98381
Free energy at 298.15 K (Hartree): -459.026994
Heat capacity at 298.15 K (cal/mol K): 30.312
Atomization energy at 0 K (kcal/mol): -1704.6068631941
Atomization energy at 298.15 K (kcal/mol): -1714.5302905201
Atomization enthalpy at 298.15 K (kcal/mol): -1724.0125790191
Atomization free energy at 298.15 K (kcal/mol): -1589.53049772