Molecule SMILES: CCC(=O)OCC
Rotational constants A, B, C (GHz): 7.89851, 1.26249, 1.11859
Dipole moment mu (Debye): 1.8144
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1083.288
Zero-point vibrational energy (Hartree): 0.14628
Internal energy at 0 K (Hartree): -346.90405
Internal energy at 298.15 K (Hartree): -346.895328
Enthalpy at 298.15 K (Hartree): -346.894384
Free energy at 298.15 K (Hartree): -346.938388
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1592.807349718
Atomization energy at 298.15 K (kcal/mol): -1602.442750413
Atomization enthalpy at 298.15 K (kcal/mol): -1611.926921439
Atomization free energy at 298.15 K (kcal/mol): -1483.098068721