Molecule SMILES: OC1COCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.14863, 1.82549, 1.17764
Dipole moment mu (Debye): 2.9441
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0957
HOMO-LUMO gap (Hartree): 0.1472
Electronic spatial extent r2 (Bohr^2): 1025.3309
Zero-point vibrational energy (Hartree): 0.111414
Internal energy at 0 K (Hartree): -494.905477
Internal energy at 298.15 K (Hartree): -494.897217
Enthalpy at 298.15 K (Hartree): -494.896273
Free energy at 298.15 K (Hartree): -494.939454
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1513.3402374671
Atomization energy at 298.15 K (kcal/mol): -1521.4884418321
Atomization enthalpy at 298.15 K (kcal/mol): -1529.78536583
Atomization free energy at 298.15 K (kcal/mol): -1411.3800651111