Molecule SMILES: CC(O)C1OCC1=O
Rotational constants A, B, C (GHz): 3.35835, 1.59795, 1.37094
Dipole moment mu (Debye): 1.5308
Isotropic polarizability alpha (Bohr^3): 61.01
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 937.6239
Zero-point vibrational energy (Hartree): 0.128295
Internal energy at 0 K (Hartree): -420.868197
Internal energy at 298.15 K (Hartree): -420.859976
Enthalpy at 298.15 K (Hartree): -420.859032
Free energy at 298.15 K (Hartree): -420.901221
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1530.1279857441
Atomization energy at 298.15 K (kcal/mol): -1539.1892157041
Atomization enthalpy at 298.15 K (kcal/mol): -1548.079763216
Atomization free energy at 298.15 K (kcal/mol): -1423.581977616