Molecule SMILES: CC(OC=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.57213, 1.02336, 0.89699
Dipole moment mu (Debye): 3.4071
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1390.9555
Zero-point vibrational energy (Hartree): 0.177989
Internal energy at 0 K (Hartree): -461.395948
Internal energy at 298.15 K (Hartree): -461.384954
Enthalpy at 298.15 K (Hartree): -461.38401
Free energy at 298.15 K (Hartree): -461.432192
Heat capacity at 298.15 K (cal/mol K): 39.641
Atomization energy at 0 K (kcal/mol): -1956.7631972271
Atomization energy at 298.15 K (kcal/mol): -1968.527735959
Atomization enthalpy at 298.15 K (kcal/mol): -1980.382635987
Atomization free energy at 298.15 K (kcal/mol): -1816.36872613