Molecule SMILES: CC(CO)OCC=O
Rotational constants A, B, C (GHz): 4.28046, 0.92526, 0.82864
Dipole moment mu (Debye): 1.9928
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1369.681
Zero-point vibrational energy (Hartree): 0.150092
Internal energy at 0 K (Hartree): -422.069889
Internal energy at 298.15 K (Hartree): -422.06018
Enthalpy at 298.15 K (Hartree): -422.059236
Free energy at 298.15 K (Hartree): -422.105681
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1656.3489110581
Atomization energy at 298.15 K (kcal/mol): -1666.253513114
Atomization enthalpy at 298.15 K (kcal/mol): -1676.330052636
Atomization free energy at 298.15 K (kcal/mol): -1538.16888607