Molecule SMILES: CC(C)(C)OC(=O)C=O
Rotational constants A, B, C (GHz): 2.66908, 1.10459, 0.94714
Dipole moment mu (Debye): 2.2277
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1321.6489
Zero-point vibrational energy (Hartree): 0.154504
Internal energy at 0 K (Hartree): -460.208449
Internal energy at 298.15 K (Hartree): -460.198064
Enthalpy at 298.15 K (Hartree): -460.19712
Free energy at 298.15 K (Hartree): -460.243932
Heat capacity at 298.15 K (cal/mol K): 37.023
Atomization energy at 0 K (kcal/mol): -1839.4485071501
Atomization energy at 298.15 K (kcal/mol): -1849.818093375
Atomization enthalpy at 298.15 K (kcal/mol): -1860.487001393
Atomization free energy at 298.15 K (kcal/mol): -1711.947463476