Molecule SMILES: COCC(=O)OCCO
Rotational constants A, B, C (GHz): 4.25933, 0.64081, 0.57668
Dipole moment mu (Debye): 2.6017
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1917.6739
Zero-point vibrational energy (Hartree): 0.155988
Internal energy at 0 K (Hartree): -497.307499
Internal energy at 298.15 K (Hartree): -497.296792
Enthalpy at 298.15 K (Hartree): -497.295848
Free energy at 298.15 K (Hartree): -497.345495
Heat capacity at 298.15 K (cal/mol K): 35.693
Atomization energy at 0 K (kcal/mol): -1764.9274208371
Atomization energy at 298.15 K (kcal/mol): -1775.094321655
Atomization enthalpy at 298.15 K (kcal/mol): -1785.763229673
Atomization free energy at 298.15 K (kcal/mol): -1638.7472836081