Molecule SMILES: CC1(CO)OCC(=O)O1
Rotational constants A, B, C (GHz): 2.33815, 1.53967, 1.31035
Dipole moment mu (Debye): 2.6477
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1047.5401
Zero-point vibrational energy (Hartree): 0.134388
Internal energy at 0 K (Hartree): -496.143067
Internal energy at 298.15 K (Hartree): -496.134318
Enthalpy at 298.15 K (Hartree): -496.133373
Free energy at 298.15 K (Hartree): -496.176503
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1662.0874808631
Atomization energy at 298.15 K (kcal/mol): -1671.7059388151
Atomization enthalpy at 298.15 K (kcal/mol): -1681.1882273141
Atomization free energy at 298.15 K (kcal/mol): -1546.4168643661