Molecule SMILES: CC(C)(C(=O)OC)OC
Rotational constants A, B, C (GHz): 3.02002, 1.06463, 0.96165
Dipole moment mu (Debye): 2.66
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1355.2111
Zero-point vibrational energy (Hartree): 0.178083
Internal energy at 0 K (Hartree): -461.385092
Internal energy at 298.15 K (Hartree): -461.37382
Enthalpy at 298.15 K (Hartree): -461.372876
Free energy at 298.15 K (Hartree): -461.422139
Heat capacity at 298.15 K (cal/mol K): 39.194
Atomization energy at 0 K (kcal/mol): -1949.9509595231
Atomization energy at 298.15 K (kcal/mol): -1961.5410507531
Atomization enthalpy at 298.15 K (kcal/mol): -1973.3959507811
Atomization free energy at 298.15 K (kcal/mol): -1810.0603781531