Molecule SMILES: COCC(C)C(=O)OC
Rotational constants A, B, C (GHz): 4.00783, 0.74965, 0.6755
Dipole moment mu (Debye): 0.7234
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1725.4091
Zero-point vibrational energy (Hartree): 0.179306
Internal energy at 0 K (Hartree): -461.389125
Internal energy at 298.15 K (Hartree): -461.377927
Enthalpy at 298.15 K (Hartree): -461.376983
Free energy at 298.15 K (Hartree): -461.426776
Heat capacity at 298.15 K (cal/mol K): 37.762
Atomization energy at 0 K (kcal/mol): -1952.4817033201
Atomization energy at 298.15 K (kcal/mol): -1964.1182302161
Atomization enthalpy at 298.15 K (kcal/mol): -1975.9731302441
Atomization free energy at 298.15 K (kcal/mol): -1812.9701373861