Molecule SMILES: CC(C)(COC)OC=O
Rotational constants A, B, C (GHz): 3.52778, 0.78922, 0.758
Dipole moment mu (Debye): 3.986
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1592.4282
Zero-point vibrational energy (Hartree): 0.178233
Internal energy at 0 K (Hartree): -461.380451
Internal energy at 298.15 K (Hartree): -461.369445
Enthalpy at 298.15 K (Hartree): -461.368501
Free energy at 298.15 K (Hartree): -461.416788
Heat capacity at 298.15 K (cal/mol K): 38.498
Atomization energy at 0 K (kcal/mol): -1947.0386902541
Atomization energy at 298.15 K (kcal/mol): -1958.795698878
Atomization enthalpy at 298.15 K (kcal/mol): -1970.650598906
Atomization free energy at 298.15 K (kcal/mol): -1806.7025774941